N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

Cat. No.: PI90357510

Product Details Other Identifiers Computed Properties

CAS	90357-51-0
Purity	98%
Molecular Formula	C12H9F3N2O2
Linear Formula	OCH2C(CH3)(CONHC6H3(CF3)(CN))
Molecular Weight	270.21
Molar Refractivity	59.09

Pubchem ID	10149314
InChI Key	UQUQTWDUTIAAAY-UHFFFAOYSA-N
MDL Number	MFCD08460201

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	6.0
Rotatable Bond Count	4
Topological Polar Surface Area	65.42 Å²
Heavy Atom Count	19
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.33
Log Po/w (iLOGP)	2.01
Log Po/w (XLOGP3)	1.58
Log Po/w (WLOGP)	3.27
Log Po/w (MLOGP)	1.18
Log Po/w (SILICOS-IT)	3.12
Consensus Log Po/w	2.23
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
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	1.0 alert
Leadlikeness	0.0
Synthetic Accessibility	2.43

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