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Dilauryl thiodipropionate

Dilauryl thiodipropionate

CAS No. :123-28-4MDL No. :MFCD00026589Formula :C30H58O4SBoiling Point :-Linear Structure Formula :-InChI Key :GHKOFFNLGX

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CAS No. :123-28-4 Brand :Qitai
Formula :C30H58O4S M.W :514.84

Introduction

CAS No. :123-28-4 MDL No. :MFCD00026589
Formula : C30H58O4S Boiling Point : -
Linear Structure Formula :- InChI Key :GHKOFFNLGXMVNJ-UHFFFAOYSA-N
M.W : 514.84 Pubchem ID :31250
Synonyms :
Dilauryl 3,3'-Thiodipropionate

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 30
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 156.49
TPSA : 77.9 Ų

Pharmacokinetics

GI absorption : Low
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) : -1.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.95
Log Po/w (XLOGP3) : 11.69
Log Po/w (WLOGP) : 9.43
Log Po/w (MLOGP) : 6.18
Log Po/w (SILICOS-IT) : 10.86
Consensus Log Po/w : 9.02

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.42
Solubility : 0.00000197 mg/ml ; 0.0000000038 mol/l
Class : Poorly soluble
Log S (Ali) : -13.32
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -10.47
Solubility : 0.0000000174 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.88
Signal Word:Danger Class:9
Precautionary Statements:P501-P273-P260-P270-P264-P280-P391-P314-P337+P313-P305+P351+P338-P301+P312+P330 UN#:3077
Hazard Statements:H302-H319-H372-H410 Packing Group:Ⅲ
GHS Pictogram:

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