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	Phenyramidol hydrochloride
	Molecular Formula	C13H15ClN2O
	IUPAC Name*	1-phenyl-2-(pyridin-2-ylamino)ethanol;hydrochloride
	SMILES	C1=CC=C(C=C1)C(CNC2=CC=CC=N2)O.Cl
	InChI	InChI=1S/C13H14N2O.ClH/c16-12(11-6-2-1-3-7-11)10-15-13-8-4-5-9-14-13;/h1-9,12,16H,10H2,(H,14,15);1H
	InChIKey	HYYDHUILGLWOOP-UHFFFAOYSA-N
	Synonyms	Phenyramidol hydrochloride; Fenyramidol hydrochloride; 326-43-2; Verbanol; Analexin; Betapirin; Firmalgil; Vazalmin; Phenyramidol HCl; Abbolexin; Miodar; Elan; NSC-17777; Phenylramidol hydrochloride; Fenyramidol hcl; Phenyramidol hydrochloride [USAN]; IN 511; MJ 505; 1-phenyl-2-(pyridin-2-ylamino)ethanol hydrochloride; Benzenemethanol, alpha-((2-pyridinylamino)methyl)-, monohydrochloride; M574V6XQH7; IN-511; Cabral hydrochloride; 326-43-2 (HCl); alpha-((2-Pyridylamino)methyl)benzyl alcohol monohydrochloride; ALPHA-[(2-PYRIDYLAMINO)METHYL]BENZYL ALCOHOL MONOHYDROCHLORIDE; 1-phenyl-2-(pyridin-2-ylamino)ethanol;hydrochloride; Evasprine hydrochloride; IN 511 hydrochloride; Phenyramidol Hydrochloride (USAN); NSC17777; EINECS 206-308-3; UNII-M574V6XQH7; alpha-((2-Pyridylamino)methyl)-benzyl alcohol hydrochloride; Benzyl alcohol, alpha-(2-pyridyl-aminomethyl)-, hydrochloride; SCHEMBL121004; CHEMBL1996759; WLN: T6NJ BM1YQR & GH; BENZYL ALCOHOL, alpha-((2-PYRIDYLAMINO)METHYL)-, MONOHYDROCHLORIDE; PHENYRAMIDOL HYDROCHLORIDE [MI]; FENYRAMIDOL HYDROCHLORIDE [MART.]; FENYRAMIDOL HYDROCHLORIDE [WHO-DD]; FT-0699784; D00755; 1-phenyl-2-(pyridin-2-ylamino)ethanolhydrochloride; Q27283510; 1-phenyl-2-[(pyridin-2-yl)amino]ethan-1-ol hydrochloride; .alpha.-[(2-Pyridylamino)methyl]benzyl alcohol hydrochloride; .alpha.-[(2-Pyridylamino)methyl]benzyl alcohol monohydrochloride; BENZENEMETHANOL, .ALPHA.-((2-PYRIDINYLAMINO)METHYL)-, MONOHYDROCHLORIDE
	CAS	326-43-2
	PubChem CID	9469
	ChEMBL ID	CHEMBL1996759

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Aminopyridines and deriva Direct Parent: Aminopyridines and deriva	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:	250.72	ALogp:	2.6
HBD:	3	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	45.2	Aromatic Rings:	2
Heavy Atoms:	17	QED Weighted:	0.874

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.74	MDCK Permeability:	0.00002210
Pgp-inhibitor:	0.002	Pgp-substrate:	0.954
Human Intestinal Absorption (HIA):	0.167	20% Bioavailability (F20%):	0.948
30% Bioavailability (F30%):	0.778

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.425	Plasma Protein Binding (PPB):	49.89%
Volume Distribution (VD):	1.943	Fu:	45.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.445	CYP1A2-substrate:	0.577
CYP2C19-inhibitor:	0.173	CYP2C19-substrate:	0.102
CYP2C9-inhibitor:	0.03	CYP2C9-substrate:	0.133
CYP2D6-inhibitor:	0.939	CYP2D6-substrate:	0.73
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.334

ADMET: Excretion

Clearance (CL):

9.211

Half-life (T1/2):

0.551

ADMET: Toxicity

hERG Blockers:	0.08	Human Hepatotoxicity (H-HT):	0.339
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.019
Rat Oral Acute Toxicity:	0.107	Maximum Recommended Daily Dose:	0.861
Skin Sensitization:	0.193	Carcinogencity:	0.034
Eye Corrosion:	0.01	Eye Irritation:	0.479
Respiratory Toxicity:	0.974

*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
ENC001033		0.448			D04OBB		0.493
ENC000295		0.446			D04CRN		0.392
ENC000173		0.434			D0B4JQ		0.392
ENC001375		0.391			D0Y2LR		0.382
ENC001449		0.355			D0J5RN		0.378
ENC000093		0.348			D07HQC		0.378
ENC001934		0.345			D01FGR		0.373
ENC001960		0.345			D0QV5T		0.367
ENC000047		0.345			D00IBN		0.366
ENC000321		0.345			D0D9FV		0.364

*Note: the compound similarity was calculated by RDKIT.