(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide

Introduction

CAS No. :	912444-00-9	MDL No. :	MFCD16661059
Formula :	C13H16N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNAHVYVRKWKWKQ-CYBMUJFWSA-N
M.W :	244.29	Pubchem ID :	11960529
Synonyms :	ABT-888;NSC 737664	Chemical Name :	(R)-2-(2-Methylpyrrolidin-2-yl)-1H-benzo[d]imidazole-7-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	72.87
TPSA :	83.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.11 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.79 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0221 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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