2-Methoxy-3-(trifluoromethyl)pyridine

Cat. No.: PI121643445

Product Details Other Identifiers Computed Properties

CAS	121643-44-5
Purity	98%
Molecular Formula	C7H6F3NO
Molecular Weight	177.12
Molar Refractivity	35.73

Pubchem ID	2775309
InChI Key	SSAZZVQVJJXPMB-UHFFFAOYSA-N
MDL Number	MFCD00153202

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	5.0
Rotatable Bond Count	2
Topological Polar Surface Area	22.12 Å²
Heavy Atom Count	12
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.29
Log Po/w (iLOGP)	1.99
Log Po/w (XLOGP3)	2.04
Log Po/w (WLOGP)	3.26
Log Po/w (MLOGP)	1.65
Log Po/w (SILICOS-IT)	2.34
Consensus Log Po/w	2.26
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.93 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.55
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.8

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