2-Methyl-1H-benzo[d]imidazol-5-amine hydrochloride

Introduction

CAS No. :	1571-93-3	MDL No. :	MFCD08692030
Formula :	C8H10ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KAQBQAWEULIHIR-UHFFFAOYSA-N
M.W :	183.64	Pubchem ID :	16383570
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.43
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.291 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.301 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.222 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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