3-((1,3-Dioxoisoindolin-2-yl)methyl)benzoic acid

Introduction

CAS No. :	106352-01-6	MDL No. :	MFCD00418210
Formula :	C16H11NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZUWJKVVWOLYFRK-UHFFFAOYSA-N
M.W :	281.26	Pubchem ID :	554985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.17
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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.27 mg/ml ; 0.000959 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.217 mg/ml ; 0.000773 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0124 mg/ml ; 0.0000442 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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