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

Introduction

CAS No. :	54732-89-7	MDL No. :	MFCD20691260
Formula :	C8H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MHEBKJBEJUTXJQ-UHFFFAOYSA-N
M.W :	163.18	Pubchem ID :	15508437
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 :	48.23
TPSA :	63.81 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) :	-7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.06
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	5.86 mg/ml ; 0.0359 mol/l
Class :	Very soluble
Log S (Ali) :	-0.95
Solubility :	18.2 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.59 mg/ml ; 0.00975 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.6

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

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