1-((3,5-Dichlorophenyl)sulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide

Introduction

CAS No. :	2227549-00-8	MDL No. :	MFCD31916240
Formula :	C19H19Cl2FN2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUOYAALVGSMUHC-UHFFFAOYSA-N
M.W :	445.34	Pubchem ID :	134604213
Synonyms :		Chemical Name :	1-((3,5-Dichlorophenyl)sulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	110.54
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.82
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.85
Solubility :	0.00634 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00497 mg/ml ; 0.0000112 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.000033 mg/ml ; 0.0000000741 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.25

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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