N-(4-Butylphenyl)-4-fluorobenzenesulfonamide

Introduction

CAS No. :	346692-04-4	MDL No. :	MFCD00784423
Formula :	C16H18FNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNGHPXKWPGIDSK-UHFFFAOYSA-N
M.W :	307.38	Pubchem ID :	2843133
Synonyms :		Chemical Name :	N-(4-Butylphenyl)-4-fluorobenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.9
TPSA :	54.55 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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	5.28
Log Po/w (MLOGP) :	3.62
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00864 mg/ml ; 0.0000281 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00164 mg/ml ; 0.00000533 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.76
Solubility :	0.0000537 mg/ml ; 0.000000175 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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