N-((4-(4-Bromophenoxy)phenyl)sulfonyl)hexanamide

Introduction

CAS No. :	2044704-70-1	MDL No. :	MFCD30536249
Formula :	C18H20BrNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLDDFIIWYZYORS-UHFFFAOYSA-N
M.W :	426.33	Pubchem ID :	123134791
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.28
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.79
TPSA :	80.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.17
Log Po/w (XLOGP3) :	4.8
Log Po/w (WLOGP) :	5.71
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.27
Solubility :	0.0023 mg/ml ; 0.00000539 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000251 mg/ml ; 0.000000589 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.34
Solubility :	0.0000196 mg/ml ; 0.000000046 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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