4-Fluorobenzonitrile

Cat. No.: PI1194021

Product Details Other Identifiers Computed Properties

CAS	1194-02-1
Purity	98%
Molecular Formula	C7H4FN
Molecular Weight	121.11
Molar Refractivity	31.12

Pubchem ID	14517
InChI Key	AEKVBBNGWBBYLL-UHFFFAOYSA-N
MDL Number	MFCD00001812

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	2.0
Rotatable Bond Count	0
Topological Polar Surface Area	23.79 Å²
Heavy Atom Count	9
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	1.63
Log Po/w (XLOGP3)	1.94
Log Po/w (WLOGP)	2.12
Log Po/w (MLOGP)	1.88
Log Po/w (SILICOS-IT)	2.24
Consensus Log Po/w	1.96
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.66 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	2.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.4

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