Dapivirine

Cat. No.: PI244767677

Product Details Other Identifiers Computed Properties

CAS	244767-67-7
Synonyms	4-((4-(Mesitylamino)pyrimidin-2-yl)amino)benzonitrile
Purity	98%
Molecular Formula	C20H19N5
Molecular Weight	329.40
Molar Refractivity	100.73

Pubchem ID	214347
InChI Key	ILAYIAGXTHKHNT-UHFFFAOYSA-N
MDL Number	MFCD09833899

Hydrogen Bond Donor Count	2.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	73.63 Å²
Heavy Atom Count	25
Aromatic Heavy Atoms Number	18
Fraction Csp3	0.15
Log Po/w (iLOGP)	2.98
Log Po/w (XLOGP3)	4.77
Log Po/w (WLOGP)	4.76
Log Po/w (MLOGP)	2.89
Log Po/w (SILICOS-IT)	3.92
Consensus Log Po/w	3.86
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-4.92 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	3.02

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