(S)-(4-(3-Fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-((1,1,1-triflu

Introduction

CAS No. :	845614-11-1	MDL No. :
Formula :	C21H20F7N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YUUGYIUSCYNSQR-LBPRGKRZSA-N
M.W :	543.46	Pubchem ID :	24946690
Synonyms :	RG1678;RO4917838;R-1678	Chemical Name :	(S)-(4-(3-Fluoro-5-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)(5-(methylsulfonyl)-2-((1,1,1-trifluoropropan-2-yl)oxy)phenyl)methanone

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.76
TPSA :	88.19 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	7.09
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	4.28

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.44
Solubility :	0.00199 mg/ml ; 0.00000367 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00159 mg/ml ; 0.00000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.58
Solubility :	0.000142 mg/ml ; 0.000000261 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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