1849-01-0 1-Methyl-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	1849-01-0	MDL No. :	MFCD00142654
Formula :	C8H8N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PYEHNKXDXBNHQQ-UHFFFAOYSA-N
M.W :	148.16	Pubchem ID :	590540
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.82
TPSA :	37.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.46 mg/ml ; 0.00985 mol/l
Class :	Soluble
Log S (Ali) :	-1.4
Solubility :	5.85 mg/ml ; 0.0395 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.648 mg/ml ; 0.00438 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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