Isonicotinic acid

Cat. No.: PI55221

Product Details Other Identifiers Computed Properties

CAS	55-22-1
Synonyms	4-Pyridinecarboxylic acid
Purity	97%
Molecular Formula	C6H5NO2
Molecular Weight	123.11
Molar Refractivity	31.2

Pubchem ID	5922
InChI Key	TWBYWOBDOCUKOW-UHFFFAOYSA-N
MDL Number	MFCD00006429

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	1
Topological Polar Surface Area	50.19 Å²
Heavy Atom Count	9
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.0
Log Po/w (iLOGP)	0.76
Log Po/w (XLOGP3)	0.32
Log Po/w (WLOGP)	0.78
Log Po/w (MLOGP)	-1.13
Log Po/w (SILICOS-IT)	0.75
Consensus Log Po/w	0.3
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.82 cm/s
Lipinski	0.0
Ghose	None
Veber	0.0
Egan	0.0
Muegge	1.0
Bioavailability Score	0.56
PAINS	0.0 alert
Brenk	0.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.0

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