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	Catechol
	Molecular Formula	C6H6O2
	IUPAC Name*	benzene-1,2-diol
	SMILES	C1=CC=C(C(=C1)O)O
	InChI	InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
	InChIKey	YCIMNLLNPGFGHC-UHFFFAOYSA-N
	Synonyms	pyrocatechol; catechol; 120-80-9; 1,2-benzenediol; 1,2-dihydroxybenzene; benzene-1,2-diol; pyrocatechin; 2-hydroxyphenol; o-Benzenediol; o-Dihydroxybenzene; o-Dioxybenzene; o-Hydroquinone; o-Hydroxyphenol; Phthalhydroquinone; Pyrocatechine; o-Phenylenediol; Oxyphenic acid; Fouramine PCH; benzenediol; Durafur developer C; Pelagol Grey C; Catechin (phenol); Fourrine 68; Benzene, o-dihydroxy-; Catechol (phenol); o-Diphenol; C.I. Oxidation Base 26; Pyrokatechin; Pyrokatechol; Katechol; ortho-Dihydroxybenzene; NCI-C55856; NSC 1573; C.I. 76500; Catechol-pyrocatechol; 12385-08-9; MFCD00002188; LF3AJ089DQ; CHEMBL280998; DTXSID3020257; CHEBI:18135; NSC-1573; ortho-Hydroxyphenol; 26982-53-6; CAQ; DSSTox_CID_257; ortho-Benzenediol; ortho-Dioxybenzene; ortho-Hydroquinone; DSSTox_RID_75468; Katechol [Czech]; ortho-Phenylenediol; Pyrocatechinic acid; DSSTox_GSID_20257; Pyrokatechin [Czech]; Pyrokatechol [Czech]; Benzene-1,2-diol (Pyrocatechol); CI Oxidation Base 26; Phthalic alcohol; CAS-120-80-9; SMR000326660; CCRIS 741; HSDB 1436; EINECS 204-427-5; UNII-LF3AJ089DQ; BRN 0471401; Oxyphenate; CI 76500; Kachin; ortho-diphenol; benzene diol; ortho-Quinol; AI3-03995; 4oow; alpha-hydroxyphenol; 1,2-benzenedio; o-dihydroxy-benzene; phenol derivative, 2; 3fw4; 4k7i; CATECHOL [HSDB]; CATECHOL [IARC]; Pyrocatechol, >=99%; CATECHOL [VANDF]; Lopac-C-9510; PYROCATECHOL [MI]; WLN: QR BQ; bmse000385; EC 204-427-5; PYROCATECHOL [INCI]; 1,2-Dihydroxybenzene, XI; 1,2-Benzenediol; Catechol; Lopac0_000280; SCHEMBL18351; MLS002153385; MLS002303022; BIDD:ER0327; Pyrocatechinic acidPyrocatechol; Pyrocatechol, p.a., 99.0%; BDBM26188; Durafur Developer CFouramine PCH; NSC1573; HMS2233A17; HMS3260H22; HMS3373K16; Tox21_202317; Tox21_300153; Tox21_500280; s6305; STK398651; ZINC13512214; AKOS000119002; CCG-204375; DB02232; LP00280; SDCCGSBI-0050268.P002; NCGC00015283-01; NCGC00015283-02; NCGC00015283-03; NCGC00015283-04; NCGC00015283-05; NCGC00015283-06; NCGC00015283-07; NCGC00015283-08; NCGC00015283-10; NCGC00091262-01; NCGC00091262-02; NCGC00091262-03; NCGC00253952-01; NCGC00259866-01; NCGC00260965-01; AC-34196; BP-21156; BS-20054; Catechol (Pyrocatechol; Benzene-1,2-diol); DB-003770; C.I.-76500; EU-0100280; FT-0606411; P0317; P0567; EN300-19426; C 9510; C00090; C01785; D91943; 1,2-Dihydroxybenzene, ReagentPlus(R), >=99%; Pyrocatechol, purified by sublimation, >=99.5%; A804599; AB-131/40235236; Q282440; SR-01000075791; SR-01000075791-1; W-109068; F0001-0332; Pyrocatechol, certified reference material, TraceCERT(R); Z104473810; Pyrocatechol, plant cell culture tested, BioReagent, >=99%, powder; 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R-trans)-
	CAS	120-80-9
	PubChem CID	289
	ChEMBL ID	CHEMBL280998

*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:	110.11	ALogp:	0.9
HBD:	2	HBA:	2
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	1
Heavy Atoms:	8	QED Weighted:	0.497

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.444	MDCK Permeability:	0.00002120
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.016	20% Bioavailability (F20%):	0.957
30% Bioavailability (F30%):	0.799

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.083	Plasma Protein Binding (PPB):	56.25%
Volume Distribution (VD):	0.681	Fu:	29.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.354	CYP1A2-substrate:	0.398
CYP2C19-inhibitor:	0.105	CYP2C19-substrate:	0.093
CYP2C9-inhibitor:	0.058	CYP2C9-substrate:	0.664
CYP2D6-inhibitor:	0.213	CYP2D6-substrate:	0.648
CYP3A4-inhibitor:	0.027	CYP3A4-substrate:	0.201

ADMET: Excretion

Clearance (CL):

19.007

Half-life (T1/2):

0.93

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.035
Drug-inuced Liver Injury (DILI):	0.058	AMES Toxicity:	0.62
Rat Oral Acute Toxicity:	0.898	Maximum Recommended Daily Dose:	0.022
Skin Sensitization:	0.933	Carcinogencity:	0.726
Eye Corrosion:	0.983	Eye Irritation:	0.991
Respiratory Toxicity:	0.906

*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
ENC000028		0.571			D07HBX		0.531
ENC000404		0.533			D03UOT		0.375
ENC000060		0.533			D0T7OW		0.368
ENC000033		0.516			D05OIS		0.364
ENC000166		0.516			D0F5ZM		0.362
ENC000754		0.515			D07MOX		0.350
ENC005498		0.515			D0V9EN		0.326
ENC000409		0.486			D04PHC		0.326
ENC000108		0.485			D0N3UL		0.311
ENC000683		0.474			D08HVR		0.311

*Note: the compound similarity was calculated by RDKIT.