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[ CAS No. 105764-07-6 ] {[proInfo.proName]}

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Chemical Structure| 105764-07-6
Chemical Structure| 105764-07-6
Structure of 105764-07-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105764-07-6 ]

CAS No. :105764-07-6 MDL No. :MFCD25955005
Formula : C8H9NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :HZZZXVQYTQPBPF-UHFFFAOYSA-N
M.W : 215.23 Pubchem ID :53443272
Synonyms :

Calculated chemistry of [ 105764-07-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.32
TPSA : 94.84 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) : -7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.3
Log Po/w (XLOGP3) : -0.11
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 12.8 mg/ml ; 0.0597 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 8.02 mg/ml ; 0.0373 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.93 mg/ml ; 0.00897 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 105764-07-6 ]

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 [ 105764-07-6 ]

* 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 [ 105764-07-6 ]
  • Downstream synthetic route of [ 105764-07-6 ]

[ 105764-07-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 105764-06-5 ]
  • [ 105764-07-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 3, p. 486 - 494
  • 2
  • [ 50803-29-7 ]
  • [ 105764-07-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 3, p. 486 - 494
  • 3
  • [ 20532-06-3 ]
  • [ 105764-07-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 3, p. 486 - 494
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