EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
	Molecular Formula	C6H12O3
	IUPAC Name*	[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
	SMILES	CC1(OC[C@@H](O1)CO)C
	InChI	InChI=1S/C6H12O3/c1-6(2)8-4-5(3-7)9-6/h5,7H,3-4H2,1-2H3/t5-/m0/s1
	InChIKey	RNVYQYLELCKWAN-YFKPBYRVSA-N
	Synonyms	22323-82-6; (S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol; [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol; (S)-(+)-1,2-Isopropylideneglycerol; (S)-2,2-Dimethyl-1,3-dioxolane-4-methanol; s-glycerol acetonide; 1,2-Isopropylidene-sn-glycerol; (+)-Solketal; (s)-(+)-2,3-o-isopropylideneglycerol; 1,3-Dioxolane-4-methanol, 2,2-dimethyl-, (4S)-; (S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methanol; D-Acetone glycerol; MFCD00063239; (S)-Solketal; (S)-Glycerol-acetonide; EINECS 244-910-8; 1,3-Dioxolane-4-methanol, 2,2-dimethyl-, (S)-; SCHEMBL221388; 1,2-o-isopropylidene-d-glycerol; 1,2-o-isopropylidene-sn-glycerol; 1,2-o-isopropylidene-sn-glycerine; AM856; DTXSID701317976; ZINC155398; 1,2-o-iso-propylidene-sn-glycerol; D-(+)-1,2-Isopropylideneglycerol; GEO-01176; MFCD00063748; AKOS005257632; AC-6134; CS-W013415; (s)-(+)-1,2-o-isopropylideneglycerol; AS-14052; BP-11488; isopropylideneglycerol (s)-(+)-1,2-o-; DB-027199; D1691; EN300-86444; A23564; F11426; I-8360; S(+)2,2-dimethyl -1,3-dioxolane-4-methanol; (4S)-2,2-Dimethyl-1,3-dioxolan-4-ylmethanol; (4S )-2,2-dimethyl-1,3-dioxolan-4-ylmethanol; (S)-(+)-2,2-dimethyl-1,3-dioxolan-4-methanol; (s)-(2,2-dimethyl-[1,3]dioxolan-4-yl)methanol; (s)-2,2-dimethyl 4-hydroxymethyl-1,3-dioxolane; 323D826; A816104; ((S)-2,2-Dimethyl-[1,3]dioxolan-4-yl)-methanol; (2,2-Dimethyl-1,3-dioxolan-4-yl)methanol, (L)-; (s)-(+)-2,2,-dimethyl-1,3-dioxolane-4-methanol; (S)-(+)-2,2-Dimethyl-1,3-dioxaolane-4-methanol; (S)-(2,2-dimethyl-[1,3]dioxolan-4-yl)-methanol; ((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)methan-1-ol; (4S)-2,2-DIMETHYL-1,3-DIOXOLANE-4-METHANOL; s-(+)-(2,2-dimethyl-[1,3]dioxolan-4-yl)-methanol; (S)-(+)-(2,2-dimethyl-[1,3]dioxolan-4-yl)-methanol; (S)-(+)-2,2-dimethyl-4-(hydroxymethyl)-1,3-dioxolane; (+/-)-2,2-Dimethyl-1,3-dioxolane-4-methanol (Glycerol acetonide); (4S)-(+)-2,2-Dimethyl-4-(hydroxymethyl)-1,3-dioxolane 98%; (S)-(+)-1,2-Isopropylideneglycerol, 98%, optical purity ee: 99% (GLC); [(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;(S)-(+)-2,2-Dimethyl-1,3-dioxolane-4-methanol
	CAS	22323-82-6
	PubChem CID	736057
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Ethers Direct Parent: Ketals	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	132.16	ALogp:	-0.2
HBD:	1	HBA:	3
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	38.7	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.213	MDCK Permeability:	0.00030285
Pgp-inhibitor:	0	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.042
30% Bioavailability (F30%):	0.204

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.483	Plasma Protein Binding (PPB):	15.68%
Volume Distribution (VD):	1.044	Fu:	78.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.363
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.839
CYP2C9-inhibitor:	0.004	CYP2C9-substrate:	0.09
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.196
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.215

ADMET: Excretion

Clearance (CL):

9.442

Half-life (T1/2):

0.802

ADMET: Toxicity

hERG Blockers:	0.037	Human Hepatotoxicity (H-HT):	0.754
Drug-inuced Liver Injury (DILI):	0.894	AMES Toxicity:	0.989
Rat Oral Acute Toxicity:	0.036	Maximum Recommended Daily Dose:	0.012
Skin Sensitization:	0.813	Carcinogencity:	0.964
Eye Corrosion:	0.025	Eye Irritation:	0.977
Respiratory Toxicity:	0.007

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC001209		0.290			D01JQJ		0.308
ENC002228		0.256			D07VDZ		0.203
ENC000051		0.237			D0Z9QR		0.158
ENC002838		0.227			D00AMQ		0.154
ENC005200		0.227			D0H1QY		0.152
ENC000928		0.211			D0Z4EI		0.152
ENC000927		0.211			D02JNM		0.152
ENC002306		0.209			D04VIS		0.150
ENC002574		0.208			D0Y2YP		0.149
ENC004000		0.206			D03MZQ		0.146

*Note: the compound similarity was calculated by RDKIT.