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[ CAS No. 84611-23-4 ] {[proInfo.proName]}

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Chemical Structure| 84611-23-4
Chemical Structure| 84611-23-4
Structure of 84611-23-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 84611-23-4 ]

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Product Details of [ 84611-23-4 ]

CAS No. :84611-23-4 MDL No. :MFCD00867664
Formula : C8H11NO4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :QGFORSXNKQLDNO-UHFFFAOYSA-N
M.W : 249.31 Pubchem ID :65632
Synonyms :
RV 144;Erdostin;PV 144

Calculated chemistry of [ 84611-23-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.62
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 58.61
TPSA : 134.07 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) : -7.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.05
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -0.79
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.94
Solubility : 28.7 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (Ali) : -2.28
Solubility : 1.3 mg/ml ; 0.0052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.06
Solubility : 21.8 mg/ml ; 0.0875 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.16

Safety of [ 84611-23-4 ]

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

Application In Synthesis of [ 84611-23-4 ]

* 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 [ 84611-23-4 ]
  • Downstream synthetic route of [ 84611-23-4 ]

[ 84611-23-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 68-11-1 ]
  • [ 84611-22-3 ]
  • [ 84611-23-4 ]
Reference: [1] Farmaco, Edizione Scientifica, 1986, vol. 41, # 1, p. 69 - 79
[2] Patent: US4411909, 1983, A,
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