2-Fluoro-6-(2H-1,2,3-triazol-2-yl)benzoic acid

Cat. No.: PI1186050587

Product Details Other Identifiers Computed Properties

CAS	1186050-58-7
Purity	95%
Molecular Formula	C9H6FN3O2
Molecular Weight	207.16
Molar Refractivity	48.28

Pubchem ID	67086627
InChI Key	NTPOZDBAGMLNQA-UHFFFAOYSA-N
MDL Number	MFCD23135320

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	2
Topological Polar Surface Area	68.01 Å²
Heavy Atom Count	15
Aromatic Heavy Atoms Number	11
Fraction Csp3	0.0
Log Po/w (iLOGP)	1.21
Log Po/w (XLOGP3)	1.53
Log Po/w (WLOGP)	1.52
Log Po/w (MLOGP)	0.59
Log Po/w (SILICOS-IT)	0.77
Consensus Log Po/w	1.12
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.48 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	0.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.71

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