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

Introduction

CAS No. :	63610-08-2	MDL No. :
Formula :	C18H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AYDXAULLCROVIT-UHFFFAOYSA-N
M.W :	295.33	Pubchem ID :	107641
Synonyms :	Ibustrin;K 3920	Chemical Name :	2-(4-(1-Oxoisoindolin-2-yl)phenyl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.7
TPSA :	57.61 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0487 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0289 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.9
Solubility :	0.00375 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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