Methyl 2-(1,3-dioxoisoindolin-2-yl)acetate

Introduction

CAS No. :	23244-58-8	MDL No. :	MFCD00158668
Formula :	C11H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JINKRJDUNDRREU-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	277790
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 :	57.62
TPSA :	63.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.23
Log Po/w (WLOGP) :	0.07
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	1.94 mg/ml ; 0.00884 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.5 mg/ml ; 0.00684 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.55
Solubility :	0.616 mg/ml ; 0.00281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H410	Packing Group:	Ⅲ
GHS Pictogram:

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