Ketoconazole

Name: Ketoconazole
SKU: PI65277421
Rating: 5 (1 reviews)

Cat. No.: PI65277421

Product Details Other Identifiers Computed Properties

CAS	65277-42-1
Synonyms	cis-1-Acetyl-4-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazine
Purity	98%
Molecular Formula	C26H28Cl2N4O4
Linear Formula	CH3CON2C4H8C6H4OCH2C3H3O2C6H3Cl2CH2C3H3N2
Molecular Weight	531.43
Molar Refractivity	144.44

MDL Number

MFCD00058579

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	8
Topological Polar Surface Area	69.06 Å²
Heavy Atom Count	36
Aromatic Heavy Atoms Number	17
Fraction Csp3	0.38
Log Po/w (iLOGP)	3.77
Log Po/w (XLOGP3)	4.34
Log Po/w (WLOGP)	3.34
Log Po/w (MLOGP)	2.47
Log Po/w (SILICOS-IT)	3.69
Consensus Log Po/w	3.52
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	Yes
Log Kp (Skin Permeation)	-6.46 cm/s
Lipinski	1.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.55
PAINS	1.0 alert
Brenk	0.0 alert
Leadlikeness	3.0
Synthetic Accessibility	4.45

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