Alpelisib

Cat. No.: PI1217486617

Product Details Other Identifiers Computed Properties

CAS	1217486-61-7
Synonyms	(S)-N1-(4-Methyl-5-(2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl)thiazol-2-yl)pyrrolidine-1,2-dicarboxamide
Purity	99%
Molecular Formula	C19H22F3N5O2S
Molecular Weight	441.47
Molar Refractivity	111.31

Pubchem ID	56649450
InChI Key	STUWGJZDJHPWGZ-LBPRGKRZSA-N
MDL Number	MFCD22417085

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	7
Topological Polar Surface Area	129.45 Å²
Heavy Atom Count	30
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.47
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
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.71 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.95

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