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[ CAS No. 82159-09-9 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 82159-09-9
Chemical Structure| 82159-09-9
Structure of 82159-09-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82159-09-9 ]

CAS No. :82159-09-9 MDL No. :MFCD00865484
Formula : C15H13NO3S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 319.40 Pubchem ID :-
Synonyms :
ONO2235
Chemical Name :2-((Z)-5-((E)-2-Methyl-3-phenylallylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid

Calculated chemistry of [ 82159-09-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.13
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 91.76
TPSA : 115.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 3.84
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 2.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0208 mg/ml ; 0.000065 mol/l
Class : Moderately soluble
Log S (Ali) : -5.95
Solubility : 0.000358 mg/ml ; 0.00000112 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.383 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 82159-09-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H300 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 82159-09-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 82159-09-9 ]

[ 82159-09-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 82159-09-9 ]
  • [ 124782-64-5 ]
  • [ 863988-85-6 ]
  • [ 124782-63-4 ]
YieldReaction ConditionsOperation in experiment
In methanol Irradiation; in various solutions, with room light and fluorescent lamp;
In methanol Irradiation; fluorescent lamp;
  • 2
  • [ 863988-85-6 ]
  • [ 82159-09-9 ]
  • [ 124782-63-4 ]
YieldReaction ConditionsOperation in experiment
even in dark;
Same Skeleton Products
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