Ceritinib

Name: Ceritinib
SKU: PI1032900256
Rating: 5 (1 reviews)

Catalog NumberPI1032900256

CAS Number1032900-25-6

CategoryAntineoplastics Intermediates

Product Details

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

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Other Identifiers

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

Computed Properties

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

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