2-(2,6-Dioxopiperidin-3-yl)-4-hydroxyisoindoline-1,3-dione

Introduction

CAS No. :	5054-59-1	MDL No. :	MFCD03699892
Formula :	C13H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMPJICVFSDYOEG-UHFFFAOYSA-N
M.W :	274.23	Pubchem ID :	11778087
Synonyms :	Cereblon ligand 2;E3 ligase Ligand 2;SM1-176;4-hydroxy Thalidomide;Thalidomide-OH	Chemical Name :	2-(2,6-Dioxopiperidin-3-yl)-4-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) :	-7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	-0.97
Log Po/w (MLOGP) :	0.34
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.56 mg/ml ; 0.00933 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.44 mg/ml ; 0.00524 mol/l
Class :	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 :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P202-P201-P280-P308+P313-P405-P264-P270-P301+P312-P501	UN#:	N/A
Hazard Statements:	H302-H361-H373	Packing Group:	N/A
GHS Pictogram:

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