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	1-Phenyl-1,2-ethanediol
	Molecular Formula	C8H10O2
	IUPAC Name*	1-phenylethane-1,2-diol
	SMILES	C1=CC=C(C=C1)C(CO)O
	InChI	InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2
	InChIKey	PWMWNFMRSKOCEY-UHFFFAOYSA-N
	Synonyms	1-Phenyl-1,2-ethanediol; 93-56-1; 1-phenylethane-1,2-diol; STYRENE GLYCOL; Phenylethylene glycol; 1,2-Ethanediol, 1-phenyl-; Phenylethanediol; Phenyl glycol; Phenyl-1,2-ethanediol; Styrolyl alcohol; 1-Phenylethylene glycol; Phenylethane-1,2-diol; 1,2-Dihydroxy-1-phenylethane; Fenylglycol; 1,2-Dihydroxyethylbenzene; 1,2-Ethanediol, phenyl-; 1-Fenyl-1,2-ethandiol; NSC 406601; (+/-)-1-Phenyl-1,2-ethanediol; .alpha.,.beta.-Dihydroxyethylbenzene; 2ZAC511UK8; NSC-406601; 7138-28-5; Fenylglycol [Czech]; Phenyl glycol ether; alpha,beta-Dihydroxyethylbenzene; 1-Fenyl-1,2-ethandiol [Czech]; EINECS 202-258-1; BRN 1306723; UNII-2ZAC511UK8; AI3-03789; MFCD00064262; MFCD00066256; MFCD00003546; 1-phenyl-1; (+/-)-Styrene glycol; rac Styrene Glycol-[d8]; 2-phenyl-2-hydroxyethanol; 1-phenyl-ethane-1,2-diol; DSSTox_CID_22422; DSSTox_RID_80019; NCIOpen2_003573; STYRENE GLYCOL [MI]; DSSTox_GSID_42422; SCHEMBL24750; 4-06-00-05939 (Beilstein Handbook Reference); CHEMBL3188703; DTXSID8042422; (+)-1-phenyl-1,2-ethanediol; alpha-(hydroxymethyl)benzylalcohol; CHEBI:183269; 1-Phenyl-1,2-ethanediol, 97%; alpha-(hydroxymethyl)benzyl alcohol; N2-METHYL-2-DEOXYGUANOSINE; STYRENE GLYCOL, (+/-)-; Tox21_302040; NSC406601; 1,2-DIHYDROXY-2-PHENYLETHANE; AKOS004903345; CS-W016504; FD10472; HY-W015788; SB44462; SB44621; CAS-93-56-1; NCGC00255814-01; AS-11660; SY017542; SY017543; DB-011656; DB-057411; FT-0604449; FT-0605073; FT-0605276; FT-0674673; P0686; EN300-111545; A844633; Q26841299
	CAS	93-56-1
	PubChem CID	7149
	ChEMBL ID	CHEMBL3188703

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: No Rank at Level Subclass Direct Parent: Benzene and substituted d	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:	138.16	ALogp:	0.4
HBD:	2	HBA:	2
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	40.5	Aromatic Rings:	1
Heavy Atoms:	10	QED Weighted:	0.643

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.6	MDCK Permeability:	0.00014246
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.128	20% Bioavailability (F20%):	0.686
30% Bioavailability (F30%):	0.868

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.664	Plasma Protein Binding (PPB):	28.79%
Volume Distribution (VD):	1.228	Fu:	67.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.113	CYP1A2-substrate:	0.193
CYP2C19-inhibitor:	0.032	CYP2C19-substrate:	0.317
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.126
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.312
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.296

ADMET: Excretion

Clearance (CL):

7.155

Half-life (T1/2):

0.733

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.035
Drug-inuced Liver Injury (DILI):	0.058	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.092	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.198	Carcinogencity:	0.037
Eye Corrosion:	0.007	Eye Irritation:	0.952
Respiratory Toxicity:	0.019

*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
ENC001934		0.568			D05OIS		0.500
ENC001960		0.568			D0LG8E		0.488
ENC001033		0.561			D00HHS		0.488
ENC001005		0.553			D0T3LF		0.400
ENC000191		0.514			D05BMG		0.400
ENC000014		0.500			D0R1CR		0.386
ENC001493		0.487			D0X5WJ		0.375
ENC002666		0.487			D0P6UB		0.372
ENC000128		0.459			D0X9RY		0.359
ENC000845		0.457			D0P9AC		0.357

*Note: the compound similarity was calculated by RDKIT.