2,5-Dioxopyrrolidin-1-yl benzoate

Cat. No.: PI23405154

Product Details Other Identifiers Computed Properties

CAS	23405-15-4
Purity	97%
Molecular Formula	C11H9NO4
Linear Formula	C4H4N(O2)(O2CC6H5)
Molecular Weight	219.19
Molar Refractivity	57.24

Pubchem ID	716426
InChI Key	BVUOEDOMUOJKOY-UHFFFAOYSA-N
MDL Number	MFCD00078953

Hydrogen Bond Donor Count	0.0
Hydrogen Bond Acceptor Count	4.0
Rotatable Bond Count	3
Topological Polar Surface Area	63.68 Å²
Heavy Atom Count	16
Aromatic Heavy Atoms Number	6
Fraction Csp3	0.18
Log Po/w (iLOGP)	1.45
Log Po/w (XLOGP3)	0.89
Log Po/w (WLOGP)	0.53
Log Po/w (MLOGP)	1.35
Log Po/w (SILICOS-IT)	1.05
Consensus Log Po/w	1.05
GI Absorption	High
BBB Permeant	No
P-gp Substrate	No
CYP1A2Inhibitor	No
CYP2C19Inhibitor	No
CYP2C9Inhibitor	No
CYP2D6Inhibitor	No
CYP3A4Inhibitor	No
Log Kp (Skin Permeation)	-7.01 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	1.0 alert
Leadlikeness	1.0
Synthetic Accessibility	1.89

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