5-Chloro-6-nitro-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	60713-78-2	MDL No. :	MFCD13704889
Formula :	C7H4ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LMGOHSUBTHHMHD-UHFFFAOYSA-N
M.W :	213.58	Pubchem ID :	14566226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.75
TPSA :	94.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.22
Solubility :	1.3 mg/ml ; 0.00607 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.545 mg/ml ; 0.00255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.322 mg/ml ; 0.00151 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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