2-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)isoindoline-1,3-dione

Introduction

CAS No. :	84764-41-0	MDL No. :	MFCD09923388
Formula :	C14H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSOLGKXKNLNMAT-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	13059315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.85
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.74 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.913 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0716 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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