2-(4-Methylbenzyl)isoindoline-1,3-dione

Introduction

CAS No. :	101207-45-8	MDL No. :	MFCD00023079
Formula :	C16H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGYUBBFNBRAXAV-UHFFFAOYSA-N
M.W :	251.28	Pubchem ID :	4810951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.17
TPSA :	37.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0467 mg/ml ; 0.000186 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0595 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00106 mg/ml ; 0.00000421 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.59

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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