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-Methylcatechol
	Molecular Formula	C7H8O2
	IUPAC Name*	4-methylbenzene-1,2-diol
	SMILES	CC1=CC(=C(C=C1)O)O
	InChI	InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
	InChIKey	ZBCATMYQYDCTIZ-UHFFFAOYSA-N
	Synonyms	4-Methylcatechol; 452-86-8; 4-methylbenzene-1,2-diol; 3,4-Dihydroxytoluene; Homocatechol; p-Methylcatechol; 4-METHYLPYROCATECHOL; 4-Methyl-1,2-benzenediol; Homopyrocatechol; Toluene-3,4-diol; 1,2-Dihydroxy-4-methylbenzene; p-Methylpyrocatechol; 1,2-Benzenediol, 4-methyl-; 4-Methyl-1,2-dihydroxybenzene; Pyrocatechol, 4-methyl-; 2-Hydroxy-4-methylphenol; CHEBI:17254; NSC 17489; 1-Methyl-3,4-dihydroxybenzene; 12GLI7JGB3; CHEMBL158766; MFCD00002205; NSC-17489; 5-methylcatechol; MCT; CCRIS 3333; EINECS 207-214-5; UNII-12GLI7JGB3; BRN 0636512; 4-Methylcatehol; 4-Metylcatechol; 4-methyl catechol; 4-methyl-catechol; 4-methyl pyrocatechol; 4-methyl-Pyrocatechol; 4k7n; DSSTox_CID_861; bmse000475; Epitope ID:150928; DSSTox_RID_75831; 4-methyl-benzene-1,2-diol; DSSTox_GSID_20861; SCHEMBL12388; 4-Methylcatechol, >=95%; METHYL CATECHOL, 4-; MLS001066329; 4-Methylbenzene-1,2-diol #; 1,2-dihydroxy-5-methylbenzene; DTXSID5020861; 4-methyl-1,2-dihydroxy benzene; HMDB00873; HMS3886M12; AMY25678; NSC17489; Tox21_200632; BDBM50548723; c0126; s5616; ZINC13512210; AKOS000121479; CCG-266087; CS-W013530; DB04120; HY-W012814; NCGC00248773-01; NCGC00258186-01; AC-12438; AS-11944; CAS-452-86-8; SMR000471857; SY012747; DB-051291; FT-0618974; M0413; EN300-21094; C06730; D70562; A872403; DROXIDOPA METABOLITE (3,4-DIHYDROXYTOLUENE); W-106144; Q15303189; F0001-1227; Z104490128
	CAS	452-86-8
	PubChem CID	9958
	ChEMBL ID	CHEMBL158766

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Benzenediols Direct Parent: Catechols	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:	124.14	ALogp:	1.4
HBD:	2	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	1
Heavy Atoms:	9	QED Weighted:	0.518

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.44	MDCK Permeability:	0.00001790
Pgp-inhibitor:	0.001	Pgp-substrate:	0.06
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.869
30% Bioavailability (F30%):	0.765

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.066	Plasma Protein Binding (PPB):	73.34%
Volume Distribution (VD):	0.507	Fu:	18.21%

ADMET: Metabolism

CYP1A2-inhibitor:	0.744	CYP1A2-substrate:	0.899
CYP2C19-inhibitor:	0.18	CYP2C19-substrate:	0.155
CYP2C9-inhibitor:	0.107	CYP2C9-substrate:	0.809
CYP2D6-inhibitor:	0.315	CYP2D6-substrate:	0.848
CYP3A4-inhibitor:	0.06	CYP3A4-substrate:	0.233

ADMET: Excretion

Clearance (CL):

19.151

Half-life (T1/2):

0.918

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.039
Drug-inuced Liver Injury (DILI):	0.083	AMES Toxicity:	0.524
Rat Oral Acute Toxicity:	0.825	Maximum Recommended Daily Dose:	0.292
Skin Sensitization:	0.935	Carcinogencity:	0.637
Eye Corrosion:	0.974	Eye Irritation:	0.989
Respiratory Toxicity:	0.854

*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
ENC000734		0.545			D06GIP		0.514
ENC000172		0.545			D0T7OW		0.500
ENC000002		0.514			D04PHC		0.475
ENC000404		0.500			D07MOX		0.474
ENC002095		0.475			D0V9EN		0.439
ENC000035		0.474			D0BA6T		0.432
ENC001440		0.439			D0U0OT		0.422
ENC000021		0.438			D0I8FI		0.422
ENC000344		0.432			D08HVR		0.419
ENC000127		0.419			D0P7JZ		0.404

*Note: the compound similarity was calculated by RDKIT.