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

Introduction

CAS No. :	2034-23-3	MDL No. :	MFCD00493866
Formula :	C7H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIGIQLYKEULMQQ-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	223131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.93
TPSA :	48.65 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.43 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (Ali) :	-2.39
Solubility :	0.689 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.0631 mg/ml ; 0.000374 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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