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	n'-Hydroxymethylnorcotinine
	Molecular Formula	C10H12N2O2
	IUPAC Name*	(5S)-1-(hydroxymethyl)-5-pyridin-3-ylpyrrolidin-2-one
	SMILES	C1CC(=O)N([C@@H]1C2=CN=CC=C2)CO
	InChI	InChI=1S/C10H12N2O2/c13-7-12-9(3-4-10(12)14)8-2-1-5-11-6-8/h1-2,5-6,9,13H,3-4,7H2/t9-/m0/s1
	InChIKey	GQUFOBHEPVFQMD-VIFPVBQESA-N
	Synonyms	n'-hydroxymethylnorcotinine; N'-hydroxymethyl-norcotinine; (5S)-1-(hydroxymethyl)-5-pyridin-3-ylpyrrolidin-2-one; 157129-55-0; (5S)-1-(hydroxymethyl)-5-(3-pyridinyl)-2-Pyrrolidinone; 1-(HYDROXYMETHYL)-5-PYRIDIN-3-YL-PYRROLIDIN-2-ONE; N-Hydroxymethylnorcotinine; N-(Hydroxymethyl)norcotinine; N-(hydroxymethyl)-norcotinine; CHEMBL3544621; CHEBI:173526; DTXSID801207736; (S)-1-(hydroxymethyl)-5-(3-pyridinyl)-2-Pyrrolidinone; (5S)-1-(hydroxymethyl)-5-(pyridin-3-yl)pyrrolidin-2-one
	CAS	157129-55-0
	PubChem CID	25201488
	ChEMBL ID	CHEMBL3544621

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Pyrrolidinylpyridines Direct Parent: Pyrrolidinylpyridines	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:	192.21	ALogp:	-0.4
HBD:	1	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	53.4	Aromatic Rings:	2
Heavy Atoms:	14	QED Weighted:	0.763

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.347	MDCK Permeability:	0.00001360
Pgp-inhibitor:	0.002	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.183	20% Bioavailability (F20%):	0.1
30% Bioavailability (F30%):	0.201

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.267	Plasma Protein Binding (PPB):	13.74%
Volume Distribution (VD):	1.106	Fu:	80.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.605
CYP2C19-inhibitor:	0.033	CYP2C19-substrate:	0.703
CYP2C9-inhibitor:	0.018	CYP2C9-substrate:	0.536
CYP2D6-inhibitor:	0.003	CYP2D6-substrate:	0.209
CYP3A4-inhibitor:	0.064	CYP3A4-substrate:	0.387

ADMET: Excretion

Clearance (CL):

5.206

Half-life (T1/2):

0.554

ADMET: Toxicity

hERG Blockers:	0.025	Human Hepatotoxicity (H-HT):	0.692
Drug-inuced Liver Injury (DILI):	0.95	AMES Toxicity:	0.031
Rat Oral Acute Toxicity:	0.027	Maximum Recommended Daily Dose:	0.941
Skin Sensitization:	0.904	Carcinogencity:	0.407
Eye Corrosion:	0.011	Eye Irritation:	0.692
Respiratory Toxicity:	0.125

*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
ENC001450		0.674			D0TY5N		0.674
ENC000048		0.300			D05QIM		0.471
ENC001516		0.288			D0T8LY		0.356
ENC002450		0.276			D06NVJ		0.327
ENC006142		0.276			D06BYV		0.254
ENC005321		0.265			D0PA5S		0.254
ENC004714		0.250			D03AJU		0.254
ENC003112		0.250			D0ZX1P		0.250
ENC005322		0.246			D0Z9QR		0.242
ENC002649		0.246			D0O2SR		0.242

*Note: the compound similarity was calculated by RDKIT.