Encorafenib

Cat. No.: PI1269440176

Product Details Other Identifiers Computed Properties

CAS	1269440-17-6
Synonyms	(S)-Methyl (1-((4-(3-(5-chloro-2-fluoro-3-(methylsulfonamido)phenyl)-1-isopropyl-1H-pyrazol-4-yl)pyrimidin-2-yl)amino)propan-2-yl)carbamate
Purity	98%
Molecular Formula	C22H27ClFN7O4S
Molecular Weight	540.01
Molar Refractivity	135.81

Pubchem ID	50922675
InChI Key	CMJCXYNUCSMDBY-ZDUSSCGKSA-N
MDL Number	MFCD25976758

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	8.0
Rotatable Bond Count	11
Topological Polar Surface Area	148.51 Å²
Heavy Atom Count	36
Aromatic Heavy Atoms Number	17
Fraction Csp3	0.36
Log Po/w (iLOGP)	2.95
Log Po/w (XLOGP3)	2.7
Log Po/w (WLOGP)	5.03
Log Po/w (MLOGP)	1.27
Log Po/w (SILICOS-IT)	2.1
Consensus Log Po/w	2.81
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-7.68 cm/s
Lipinski	2.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	0.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	2.0
Synthetic Accessibility	4.35

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