Ceritinib

Cat. No.: PI1032900256

Product Details Other Identifiers Computed Properties

CAS	1032900-25-6
Synonyms	5-Chloro-N2-(2-isopropoxy-5-methyl-4-(piperidin-4-yl)phenyl)-N4-(2-(isopropylsulfonyl)phenyl)pyrimidine-2,4-diamine
Purity	98%
Molecular Formula	C28H36ClN5O3S
Molecular Weight	558.14
Molar Refractivity	158.71

Pubchem ID	57379345
InChI Key	VERWOWGGCGHDQE-UHFFFAOYSA-N
MDL Number	MFCD26142648

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	9
Topological Polar Surface Area	113.62 Å²
Heavy Atom Count	38
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.43
Log Po/w (iLOGP)	4.96
Log Po/w (XLOGP3)	6.42
Log Po/w (WLOGP)	7.06
Log Po/w (MLOGP)	3.91
Log Po/w (SILICOS-IT)	4.89
Consensus Log Po/w	5.45
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.15 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	1.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	3.0
Synthetic Accessibility	4.25

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