5-Methylpyridin-2(1H)-one

Cat. No.: PI1003685

Product Details Other Identifiers Computed Properties

CAS	1003-68-5
Purity	98%
Molecular Formula	C6H7NO
Molecular Weight	109.13
Molar Refractivity	32.03

Pubchem ID	70482
InChI Key	SOHMZGMHXUQHGE-UHFFFAOYSA-N
MDL Number	MFCD00955788

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	1.0
Rotatable Bond Count	0
Topological Polar Surface Area	32.86 Å²
Heavy Atom Count	8
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.17
Log Po/w (iLOGP)	1.34
Log Po/w (XLOGP3)	0.12
Log Po/w (WLOGP)	0.68
Log Po/w (MLOGP)	0.59
Log Po/w (SILICOS-IT)	2.0
Consensus Log Po/w	0.95
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.88 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	1.25

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