7621-86-5 2-(4-Aminophenyl)-1H-benzimidazol-5-amine

Introduction

CAS No. :	7621-86-5	MDL No. :	MFCD00451475
Formula :	C13H12N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XAFOTXWPFVZQAZ-UHFFFAOYSA-N
M.W :	224.26	Pubchem ID :	24260
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.34
TPSA :	80.72 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.223 mg/ml ; 0.000996 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.142 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00429 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H315-H319-H340	Packing Group:	Ⅲ
GHS Pictogram:

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