(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2

Introduction

CAS No. :	1217486-61-7	MDL No. :	MFCD22417085
Formula :	C19H22F3N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	STUWGJZDJHPWGZ-LBPRGKRZSA-N
M.W :	441.47	Pubchem ID :	56649450
Synonyms :	BYL-719;NVP-BYL719	Chemical Name :	(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.31
TPSA :	129.45 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	3.68
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) :	-4.42
Solubility :	0.017 mg/ml ; 0.0000385 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00108 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.22
Solubility :	0.00263 mg/ml ; 0.00000596 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

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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