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[ CAS No. 84449-65-0 ] {[proInfo.proName]}

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Chemical Structure| 84449-65-0
Chemical Structure| 84449-65-0
Structure of 84449-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84449-65-0 ]

CAS No. :84449-65-0 MDL No. :MFCD16620994
Formula : C16H14O6S3 Boiling Point : -
Linear Structure Formula :- InChI Key :OPKQAMCWGICRGH-UHFFFAOYSA-N
M.W :398.47 Pubchem ID :13286041
Synonyms :

Calculated chemistry of [ 84449-65-0 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.12
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.17
TPSA : 131.74 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.59
Log Po/w (XLOGP3) : 3.68
Log Po/w (WLOGP) : 5.41
Log Po/w (MLOGP) : 2.75
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 3.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.0072 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (Ali) : -6.14
Solubility : 0.000291 mg/ml ; 0.00000073 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.89
Solubility : 0.000516 mg/ml ; 0.00000129 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.09

Safety of [ 84449-65-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84449-65-0 ]

* 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.

  • Upstream synthesis route of [ 84449-65-0 ]
  • Downstream synthetic route of [ 84449-65-0 ]

[ 84449-65-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 124-63-0 ]
  • [ 63676-22-2 ]
  • [ 84449-65-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 8, p. 1057 - 1066
  • 2
  • [ 15570-12-4 ]
  • [ 84449-65-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 8, p. 1057 - 1066
  • 3
  • [ 2632-13-5 ]
  • [ 84449-65-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 8, p. 1057 - 1066
  • 4
  • [ 63675-74-1 ]
  • [ 84449-65-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 8, p. 1057 - 1066
  • 5
  • [ 63675-73-0 ]
  • [ 84449-65-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1984, vol. 27, # 8, p. 1057 - 1066
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