2-(2,6-Dioxopiperidin-3-yl)-5-hydroxyisoindoline-1,3-dione

Introduction

CAS No. :	64567-60-8	MDL No. :	MFCD24386541
Formula :	C13H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJBQRRQTZUJWRC-UHFFFAOYSA-N
M.W :	274.23	Pubchem ID :	5743568
Synonyms :		Chemical Name :	2-(2,6-Dioxopiperidin-3-yl)-5-hydroxyisoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.97
TPSA :	103.78 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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.89
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	5.76 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	5.48 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.921 mg/ml ; 0.00336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.29

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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