2-(4-(1-Oxoisoindolin-2-yl)phenyl)propanoic acid

Introduction

CAS No. :	31842-01-0	MDL No. :
Formula :	C17H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	281.31	Pubchem ID :	-
Synonyms :	(±)-Indoprofe	Chemical Name :	2-(4-(1-Oxoisoindolin-2-yl)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.89
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0785 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-3.64
Solubility :	0.0651 mg/ml ; 0.000232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00896 mg/ml ; 0.0000318 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.34

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P281-P301+P310	UN#:	2811
Hazard Statements:	H301-H351	Packing Group:	Ⅲ
GHS Pictogram:

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