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	Orcinol
	Molecular Formula	C7H8O2
	IUPAC Name*	5-methylbenzene-1,3-diol
	SMILES	CC1=CC(=CC(=C1)O)O
	InChI	InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
	InChIKey	OIPPWFOQEKKFEE-UHFFFAOYSA-N
	Synonyms	Orcinol; 3,5-Dihydroxytoluene; 504-15-4; 5-methylbenzene-1,3-diol; 5-METHYLRESORCINOL; 1,3-Dihydroxy-5-methylbenzene; Orcin; 5-Methyl-1,3-benzenediol; 5-Methylresorcin; 1,3-Benzenediol, 5-methyl-; 3-Hydroxy-5-methylphenol; 3,5-Toluenediol; Resorcinol, 5-methyl-; Orcinol, 5-methylresorcinol; 5-Methyl Resorcinol; Oricinol; MFCD00002291; NSC 12441; 5-Methyl-1,3-dihydroxybenzene; CHEBI:16536; 3,5-Dihydroxy-toluene; 5-Methyl-benzene-1,3-diol; NSC-12441; 534PMB3438; EINECS 207-984-2; 5-Methylresorcinol anhydrous; BRN 1071903; Orcine; AI3-23954; UNII-534PMB3438; 5-methyl-resorcinol; resorcinol monohydrate; 3,5-ToluenediolOrcin; Orcinol, 97%; ORCINOL [MI]; 5-methylbenzen-1,3-diol; WLN: QR CQ E1; SCHEMBL68497; 4-06-00-05892 (Beilstein Handbook Reference); 5-Methylresorcinol, anhydrous; CHEMBL110059; DTXSID2060123; 5-methylbenzene-1,3-diol;Orcinol; ZINC391826; HY-D0168; NSC12441; BBL027377; BDBM50104667; c0155; s9329; STL146540; AKOS000280922; 1,5-DIHYDROXY-3-METHYLBENZENE; CCG-266088; CS-W008652; SC10142; AC-10290; AS-14515; SY002780; DB-022064; FT-0620669; M0426; M1235; EN300-67390; C00727; H11838; O-2990; 153D395; 504M154; A828110; Q412476; F0001-1314; Z1079442080
	CAS	504-15-4
	PubChem CID	10436
	ChEMBL ID	CHEMBL110059

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenols Subclass: Benzenediols Direct Parent: Resorcinols	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:	1.6
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:	0.554

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.578	MDCK Permeability:	0.00001410
Pgp-inhibitor:	0.002	Pgp-substrate:	0.655
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.97
30% Bioavailability (F30%):	0.937

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.056	Plasma Protein Binding (PPB):	57.04%
Volume Distribution (VD):	0.775	Fu:	38.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.883	CYP1A2-substrate:	0.731
CYP2C19-inhibitor:	0.153	CYP2C19-substrate:	0.087
CYP2C9-inhibitor:	0.049	CYP2C9-substrate:	0.925
CYP2D6-inhibitor:	0.394	CYP2D6-substrate:	0.782
CYP3A4-inhibitor:	0.199	CYP3A4-substrate:	0.166

ADMET: Excretion

Clearance (CL):

15.676

Half-life (T1/2):

0.908

ADMET: Toxicity

hERG Blockers:	0.031	Human Hepatotoxicity (H-HT):	0.18
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.619	Maximum Recommended Daily Dose:	0.689
Skin Sensitization:	0.927	Carcinogencity:	0.057
Eye Corrosion:	0.978	Eye Irritation:	0.99
Respiratory Toxicity:	0.244

*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
ENC003023		0.600			D07EXH		0.600
ENC003024		0.514			D02UFG		0.422
ENC005631		0.514			D0M8RC		0.404
ENC002445		0.479			D03UOT		0.314
ENC005580		0.426			D06GIP		0.293
ENC000329		0.412			D04XEG		0.288
ENC003305		0.400			D0T7OW		0.256
ENC004713		0.393			D04PHC		0.255
ENC005214		0.392			D07MOX		0.244
ENC004676		0.378			D04EYC		0.244

*Note: the compound similarity was calculated by RDKIT.