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

Introduction

CAS No. :	3339-73-9	MDL No. :	MFCD00023096
Formula :	C11H9NO4	Boiling Point :	-
Linear Structure Formula :	OCC6H4C(O)NCH2CH2COOH	InChI Key :	DXXHRZUOTPMGEH-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	76859
Synonyms :		Chemical Name :	3-(1,3-Dioxoisoindolin-2-yl)propanoic acid

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 :	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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	0.38
Log Po/w (MLOGP) :	0.8
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.79 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.6 mg/ml ; 0.0073 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.22 mg/ml ; 0.00558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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