78902-09-7|2-(2,2-Diethoxyethyl)isoindoline-1,3-dione

Introduction

CAS No. :	78902-09-7	MDL No. :	MFCD00005901
Formula :	C14H17NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEFXJJJQUSEHLV-UHFFFAOYSA-N
M.W :	263.29	Pubchem ID :	315286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.93
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.622 mg/ml ; 0.00236 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.337 mg/ml ; 0.00128 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0688 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

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

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