85330-50-3 4-Nitro-1H-benzo[d]imidazol-2(3H)-one

Introduction

CAS No. :	85330-50-3	MDL No. :	MFCD09835484
Formula :	C7H5N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NEXYNHXFBYYIHI-UHFFFAOYSA-N
M.W :	179.13	Pubchem ID :	4149828
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
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 :	47.74
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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	0.76
Log Po/w (MLOGP) :	-0.19
Log Po/w (SILICOS-IT) :	-0.02
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	4.08 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-1.94
Solubility :	2.06 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.14 mg/ml ; 0.00634 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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