tert-Butyl 4-(6-((6-(1-butoxyvinyl)-8-cyclopentyl-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)pyridin-3-yl)piperazine-1-carboxylate

Cat. No.: PI866084313

Product Details Other Identifiers Computed Properties

CAS	866084-31-3
Purity	97%
Molecular Formula	C33H45N7O4
Molecular Weight	603.75
Molar Refractivity	182.08

Pubchem ID	44248250
InChI Key	SCWKOLRZBMGTNT-UHFFFAOYSA-N
MDL Number	MFCD18642713

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	7.0
Rotatable Bond Count	12
Topological Polar Surface Area	114.71 Å²
Heavy Atom Count	44
Aromatic Heavy Atoms Number	16
Fraction Csp3	0.55
Log Po/w (iLOGP)	5.41
Log Po/w (XLOGP3)	5.03
Log Po/w (WLOGP)	5.44
Log Po/w (MLOGP)	2.59
Log Po/w (SILICOS-IT)	4.31
Consensus Log Po/w	4.55
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.41 cm/s
Lipinski	2.0
Ghose	None
Veber	1.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	1.0 alert
Leadlikeness	3.0
Synthetic Accessibility	4.99

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