N-(4-Cyano-3-(trifluoromethyl)phenyl)-3-((2-fluorophenyl)sulfonyl)-2-hydroxy-2-methylpropanamide

Introduction

CAS No. :	1159977-36-2	MDL No. :	MFCD28898396
Formula :	C18H14F4N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YIUWHKCCUUFPGY-UHFFFAOYSA-N
M.W :	430.37	Pubchem ID :	42604834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.86
TPSA :	115.64 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	5.34
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.067 mg/ml ; 0.000156 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0181 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000241 mg/ml ; 0.00000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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