3-(Azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide

Introduction

CAS No. :	420831-40-9	MDL No. :	MFCD03140195
Formula :	C19H21BrN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IYAYHZZWYNXHEQ-UHFFFAOYSA-N
M.W :	437.35	Pubchem ID :	1328033
Synonyms :		Chemical Name :	3-(Azepan-1-ylsulfonyl)-N-(3-bromophenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.18
TPSA :	74.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00483 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.07
Solubility :	0.00375 mg/ml ; 0.00000858 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000114 mg/ml ; 0.000000261 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.84

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

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