4-Chloro-N-(2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)ethyl)benzamide

Introduction

CAS No. :	188591-46-0	MDL No. :	MFCD00099612
Formula :	C15H12ClF3N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFUIMTGOQCQTPF-UHFFFAOYSA-N
M.W :	392.78	Pubchem ID :	2800647
Synonyms :		Chemical Name :	4-Chloro-N-(2-((5-(trifluoromethyl)pyridin-2-yl)sulfonyl)ethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.67
TPSA :	84.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	5.19
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.35
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0391 mg/ml ; 0.0000996 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.35
Solubility :	0.0177 mg/ml ; 0.0000451 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.71
Solubility :	0.0000769 mg/ml ; 0.000000196 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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