2-Furoic acid

Cat. No.: PI88142

Product Details Other Identifiers Computed Properties

CAS	88-14-2
Synonyms	Furan-2-carboxylic acid
Purity	95%
Molecular Formula	C5H4O3
Linear Formula	(CH)3(O)CCOOH
Molecular Weight	112.08
Molar Refractivity	25.67

Pubchem ID	6919
InChI Key	SMNDYUVBFMFKNZ-UHFFFAOYSA-N
MDL Number	MFCD00003238

Hydrogen Bond Donor Count	1.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	1
Topological Polar Surface Area	50.44 Å²
Heavy Atom Count	8
Aromatic Heavy Atoms Number	5
Fraction Csp3	0.0
Log Po/w (iLOGP)	0.83
Log Po/w (XLOGP3)	0.64
Log Po/w (WLOGP)	0.98
Log Po/w (MLOGP)	-0.36
Log Po/w (SILICOS-IT)	0.69
Consensus Log Po/w	0.56
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.53 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	1.95

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