52548-84-2|1-(2-Chloroethyl)-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	52548-84-2	MDL No. :	MFCD03425533
Formula :	C9H9ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFTJKCPNRHYWEO-UHFFFAOYSA-N
M.W :	196.63	Pubchem ID :	3653471
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.42
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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	2.37
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.02 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (Ali) :	-1.74
Solubility :	3.62 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0744 mg/ml ; 0.000378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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