Istradefylline

Name: Istradefylline
SKU: PI155270998
Rating: 5 (1 reviews)

Cat. No.: PI155270998

Product Details Other Identifiers Computed Properties

CAS	155270-99-8
Synonyms	(E)-8-(3,4-Dimethoxystyryl)-1,3-diethyl-7-methyl-3,7-dihydro-1H-purine-2,6-dione
Purity	98%
Molecular Formula	C20H24N4O4
Molecular Weight	384.43
Molar Refractivity	110.01

Pubchem ID	5311037
InChI Key	IQVRBWUUXZMOPW-PKNBQFBNSA-N
MDL Number	MFCD00928421

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	6
Topological Polar Surface Area	80.28 Å²
Heavy Atom Count	28
Aromatic Heavy Atoms Number	15
Fraction Csp3	0.35
Log Po/w (iLOGP)	3.9
Log Po/w (XLOGP3)	2.55
Log Po/w (WLOGP)	1.91
Log Po/w (MLOGP)	1.63
Log Po/w (SILICOS-IT)	2.51
Consensus Log Po/w	2.5
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.83 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	3.35

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