Dacomitinib hydrate

Cat. No.: PI1042385750

Product Details Other Identifiers Computed Properties

CAS	1042385-75-0
Synonyms	(E)-N-(4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)-4-(piperidin-1-yl)but-2-enamide hydrate
Purity	98%
Molecular Formula	C24H27ClFN5O3
Molecular Weight	487.95
Molar Refractivity	135.77

Pubchem ID	70693519
InChI Key	BSPLGGCPNTZPIH-IPZCTEOASA-N
MDL Number	MFCD19443734

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	8
Topological Polar Surface Area	88.61 Å²
Heavy Atom Count	34
Aromatic Heavy Atoms Number	16
Fraction Csp3	0.29
Log Po/w (iLOGP)	4.37
Log Po/w (XLOGP3)	3.96
Log Po/w (WLOGP)	4.94
Log Po/w (MLOGP)	2.43
Log Po/w (SILICOS-IT)	4.39
Consensus Log Po/w	4.02
GI Absorption	High
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.46 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	1.0 alert
Leadlikeness	3.0
Synthetic Accessibility	3.53

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