tert-Butyl 3-(3-methylpyridin-2-yl)benzoate

Cat. No.: PI1083057128

Product Details Other Identifiers Computed Properties

CAS	1083057-12-8
Purity	97%
Molecular Formula	C17H19NO2
Molecular Weight	269.34
Molar Refractivity	80.38

Pubchem ID	57516851
InChI Key	VNFCTMXMAKNWDJ-UHFFFAOYSA-N
MDL Number	MFCD26383927

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	39.19 Å²
Heavy Atom Count	20
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.29
Log Po/w (iLOGP)	3.29
Log Po/w (XLOGP3)	3.72
Log Po/w (WLOGP)	4.01
Log Po/w (MLOGP)	2.89
Log Po/w (SILICOS-IT)	4.16
Consensus Log Po/w	3.61
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	Yes
CYP2C19Inhibitor	Yes
CYP2C9Inhibitor	Yes
CYP2D6Inhibitor	Yes
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-5.3 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	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	2.59

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