1-Ethyl-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	10045-45-1	MDL No. :	MFCD00005715
Formula :	C9H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CXUCKELNYMZTRT-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	82320
Synonyms :	1-Ethyl-2-benzimidazolinone;1-Ethylbenzimidazolinone	Chemical Name :	1-Ethyl-1H-benzo[d]imidazol-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.63
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) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.01 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	2.71 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.273 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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