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2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione

2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione

CAS No. :50-35-1MDL No. :MFCD00153873Formula :C13H10N2O4Boiling Point :-Linear Structure Formula :-InChI Key :UEJJHQNACJ

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CAS No. :50-35-1 Brand :Qitai
Formula :C13H10N2O4 M.W :258.23

Introduction

CAS No. :50-35-1 MDL No. :MFCD00153873
Formula : C13H10N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UEJJHQNACJXSKW-UHFFFAOYSA-N
M.W : 258.23 Pubchem ID :5426
Synonyms :
N-Phthaloylglutamimide;K17;Abbreviation: THAL.;Softenon Talimol;Sedoval K17;Pantosediv;Neurosedyn;Kevadon;Distaval;Thalomid. Foreign brand names: Contergan;Nphthalylglutamic acid imide. US brand names: Synovir;alphaphthalimidoglutarimide. Nphthaloylglutamimide;NSC 527179;NSC 66847;(±)-Thalidomide
Chemical Name :2-(2,6-Dioxopiperidin-3-yl)isoindoline-1,3-dione

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.23
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.95
TPSA : 83.55 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) : -7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 0.33
Log Po/w (WLOGP) : -0.67
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 1.02
Consensus Log Po/w : 0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.82
Solubility : 3.94 mg/ml ; 0.0153 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 5.81 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.229 mg/ml ; 0.000885 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.17
Signal Word:Danger Class:6.1
Precautionary Statements:P201-P264-P280-P308+P313-P301+P310+P330-P302+P352+P312 UN#:2811
Hazard Statements:H301-H312-H361 Packing Group:Ⅲ
GHS Pictogram:

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