3-Bromo-N-cyclopropyl-N-(4-methoxybenzyl)benzenesulfonamide

Introduction

CAS No. :	950163-13-0	MDL No. :	MFCD10537642
Formula :	C17H18BrNO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AWTORWDIMWSGAA-UHFFFAOYSA-N
M.W :	396.30	Pubchem ID :	9189493
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.42
TPSA :	54.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	3.78
Log Po/w (WLOGP) :	4.68
Log Po/w (MLOGP) :	2.85
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.0085 mg/ml ; 0.0000215 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00932 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.000326 mg/ml ; 0.000000822 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

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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