Benzoic anhydride

Cat. No.: PI93970

Product Details Other Identifiers Computed Properties

CAS	93-97-0
Purity	95%
Molecular Formula	C14H10O3
Molecular Weight	226.23
Molar Refractivity	62.63

Pubchem ID	7167
InChI Key	CHIHQLCVLOXUJW-UHFFFAOYSA-N
MDL Number	MFCD00003073

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	3.0
Rotatable Bond Count	4
Topological Polar Surface Area	43.37 Å²
Heavy Atom Count	17
Aromatic Heavy Atoms Number	12
Fraction Csp3	0.0
Log Po/w (iLOGP)	2.05
Log Po/w (XLOGP3)	2.26
Log Po/w (WLOGP)	2.68
Log Po/w (MLOGP)	3.54
Log Po/w (SILICOS-IT)	2.81
Consensus Log Po/w	2.67
GI Absorption	High
BBB Permeant	Yes
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-6.08 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	2.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.53

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