23405-15-4|2,5-Dioxopyrrolidin-1-yl benzoate

Introduction

CAS No. :	23405-15-4	MDL No. :	MFCD00078953
Formula :	C11H9NO4	Boiling Point :	-
Linear Structure Formula :	C4H4N(O2)(O2CC6H5)	InChI Key :	BVUOEDOMUOJKOY-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	716426
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.24
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.01 cm/s

Lipophilicity

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

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.17 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	3.38 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	1.06 mg/ml ; 0.00482 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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