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	4-Mercaptophenol
	Molecular Formula	C6H6OS
	IUPAC Name*	4-sulfanylphenol
	SMILES	C1=CC(=CC=C1O)S
	InChI	InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
	InChIKey	BXAVKNRWVKUTLY-UHFFFAOYSA-N
	Synonyms	4-Mercaptophenol; 4-Hydroxythiophenol; 637-89-8; 4-Sulfanylphenol; 4-Hydroxybenzenethiol; Phenol, 4-mercapto-; p-Mercaptophenol; p-Hydroxythiophenol; Monothiohydroquinone; Thiohydroquinone; Phenol, p-mercapto-; 4-Hydroxy Thiophenol; Hydroquinone, monothio-; USAF B-57; p-hydroxybenzenethiol; NSC 46192; TAL4TS4AC3; NSC-46192; 4-mercapto-phenol; EINECS 211-307-6; MFCD00004850; BRN 2039306; AI3-32249; 4-mercapto phenol; p-hydroxy thiophenol; 4-hydroxy-thiophenol; 4-Sulfanylphenol #; para-hydroxy thiophenol; UNII-TAL4TS4AC3; 4-Mercaptophenol, 97%; WLN: L6V DYJ DUS; SCHEMBL62871; DTXSID2073223; BXAVKNRWVKUTLY-UHFFFAOYSA-; NSC46192; BBL100598; STL554392; ZINC19735431; AKOS005254768; PS-5184; 4-Mercaptophenol, technical grade, 90%; AC-10071; DB-054547; FT-0618753; H0662; EN300-44305; S10242; 4-Mercaptophenol, Vetec(TM) reagent grade, 89%; A934091; J-512663; W-104875; F0001-1734
	CAS	637-89-8
	PubChem CID	240147
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Thiophenols Subclass: No Rank at Level Subclass Direct Parent: Thiophenols	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:	126.18	ALogp:	1.1
HBD:	2	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	21.2	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.462	MDCK Permeability:	0.00000935
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.984
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.16	Plasma Protein Binding (PPB):	70.64%
Volume Distribution (VD):	3.103	Fu:	26.16%

ADMET: Metabolism

CYP1A2-inhibitor:	0.805	CYP1A2-substrate:	0.395
CYP2C19-inhibitor:	0.394	CYP2C19-substrate:	0.231
CYP2C9-inhibitor:	0.084	CYP2C9-substrate:	0.807
CYP2D6-inhibitor:	0.217	CYP2D6-substrate:	0.83
CYP3A4-inhibitor:	0.051	CYP3A4-substrate:	0.28

ADMET: Excretion

Clearance (CL):

15.447

Half-life (T1/2):

0.865

ADMET: Toxicity

hERG Blockers:	0.003	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.425	AMES Toxicity:	0.614
Rat Oral Acute Toxicity:	0.824	Maximum Recommended Daily Dose:	0.102
Skin Sensitization:	0.893	Carcinogencity:	0.778
Eye Corrosion:	0.96	Eye Irritation:	0.992
Respiratory Toxicity:	0.605

*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
ENC000086		0.571			D03UOT		0.571
ENC000005		0.516			D0U5QK		0.444
ENC000318		0.516			D0W1RY		0.432
ENC000007		0.485			D01CRB		0.390
ENC000665		0.485			D02WAB		0.372
ENC000200		0.485			D0B3QM		0.372
ENC000740		0.471			D0S2BV		0.333
ENC000350		0.471			D0H6TP		0.320
ENC000676		0.471			D0O3FG		0.271
ENC000195		0.444			D0Y2NE		0.258

*Note: the compound similarity was calculated by RDKIT.