4-Bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methylbenzenesulfona

Introduction

CAS No. :	919973-83-4	MDL No. :	MFCD26964046
Formula :	C17H18BrN3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUNQZQREIHWDQT-UHFFFAOYSA-N
M.W :	440.31	Pubchem ID :	35397514
Synonyms :		Chemical Name :	4-Bromo-N-(6-methoxy-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)-2-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.24
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.99
TPSA :	90.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.21
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.3
Solubility :	0.0223 mg/ml ; 0.0000507 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.03
Solubility :	0.0411 mg/ml ; 0.0000934 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000903 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H319	Packing Group:	Ⅲ
GHS Pictogram:

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