1-(1H-Benzo[d]imidazol-2-yl)ethanone

Introduction

CAS No. :	939-70-8	MDL No. :	MFCD00159994
Formula :	C9H8N2O	Boiling Point :	-
Linear Structure Formula :	C6H4(NHC(COCH3)N)	InChI Key :	UYFMRVDIXXOWLR-UHFFFAOYSA-N
M.W :	160.17	Pubchem ID :	70322
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.29
TPSA :	45.75 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.32
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.21 mg/ml ; 0.00755 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	2.37 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0932 mg/ml ; 0.000582 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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