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[ CAS No. 98800-10-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 98800-10-3
Chemical Structure| 98800-10-3
Chemical Structure| 98800-10-3
Structure of 98800-10-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98800-10-3 ]

CAS No. :98800-10-3 MDL No. :MFCD01934498
Formula : C8H6O2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :VCLNJFSCOKHCEJ-UHFFFAOYSA-N
M.W :198.26 Pubchem ID :2739788
Synonyms :

Calculated chemistry of [ 98800-10-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 8
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.98
TPSA : 82.78 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 4.14
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.11 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (Ali) : -4.3
Solubility : 0.00996 mg/ml ; 0.0000502 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.403 mg/ml ; 0.00203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 98800-10-3 ]

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

Application In Synthesis of [ 98800-10-3 ]

* 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 [ 98800-10-3 ]
  • Downstream synthetic route of [ 98800-10-3 ]

[ 98800-10-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 98800-10-3 ]
  • [ 31486-86-9 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1805 - 1818
[2] European Journal of Organic Chemistry, 2016, vol. 2016, # 31, p. 5263 - 5273
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