2-(1,3-Dioxoisoindolin-2-yl)propanoic acid

Introduction

CAS No. :	19506-87-7	MDL No. :	MFCD00023061
Formula :	C11H9NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OZWUITKBAWTEAQ-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	86884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.11
TPSA :	74.68 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.48 mg/ml ; 0.00676 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.728 mg/ml ; 0.00332 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.88
Solubility :	2.9 mg/ml ; 0.0132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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