Danoprevir

Name: Danoprevir
SKU: PI850876889
Rating: 5 (1 reviews)

Cat. No.: PI850876889

Product Details Other Identifiers Computed Properties

CAS	850876-88-9
Synonyms	(2R,6S,13aS,14aR,16aS,Z)-6-((tert-Butoxycarbonyl)amino)-14a-((cyclopropylsulfonyl)carbamoyl)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoroisoindoline-2-carboxylate
Purity	99%
Molecular Formula	C35H46FN5O9S
Molecular Weight	731.83
Molar Refractivity	194.01

MDL Number

MFCD16038038

Hydrogen Bond Donor Count	3.0
Hydrogen Bond Acceptor Count	10.0
Rotatable Bond Count	11
Topological Polar Surface Area	188.9 Å²
Heavy Atom Count	51
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.63
Log Po/w (iLOGP)	4.68
Log Po/w (XLOGP3)	3.34
Log Po/w (WLOGP)	3.14
Log Po/w (MLOGP)	0.98
Log Po/w (SILICOS-IT)	0.9
Consensus Log Po/w	2.61
GI Absorption	Low
BBB Permeant	No
P-gp Substrate	Yes
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-8.39 cm/s
Lipinski	2.0
Ghose	None
Veber	2.0
Egan	1.0
Muegge	2.0
Bioavailability Score	0.17
PAINS	0.0 alert
Brenk	2.0 alert
Leadlikeness	2.0
Synthetic Accessibility	7.09

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