N-Phenylethylenediamine

Introduction

CAS No. :	1664-40-0	MDL No. :	MFCD00008162
Formula :	C8H12N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OCIDXARMXNJACB-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	74270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.26
TPSA :	38.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.56
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	7.1 mg/ml ; 0.0521 mol/l
Class :	Very soluble
Log S (Ali) :	-0.93
Solubility :	16.0 mg/ml ; 0.117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.185 mg/ml ; 0.00136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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