5-Amino-1,3-dimethyl-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	53439-88-6	MDL No. :	MFCD00462960
Formula :	C9H11N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHKRQZQRGCCWOO-UHFFFAOYSA-N
M.W :	177.20	Pubchem ID :	779710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.13
TPSA :	52.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.47
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.02 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.97 mg/ml ; 0.0337 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	4.65 mg/ml ; 0.0262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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