(R)-5-(N-(sec-Butyl)sulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide

Introduction

CAS No. :	1572510-80-5	MDL No. :	MFCD31657418
Formula :	C17H17F3N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBLXLHYPDOMJMO-SNVBAGLBSA-N
M.W :	386.39	Pubchem ID :	90259477
Synonyms :		Chemical Name :	(R)-5-(N-(sec-Butyl)sulfamoyl)-N-(3,4-difluorophenyl)-2-fluorobenzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.85
TPSA :	83.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	5.58
Log Po/w (MLOGP) :	3.55
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.023 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00635 mg/ml ; 0.0000164 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.89
Solubility :	0.0000497 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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