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[ CAS No. 4873-09-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4873-09-0
Chemical Structure| 4873-09-0
Chemical Structure| 4873-09-0
Structure of 4873-09-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4873-09-0 ]

CAS No. :4873-09-0 MDL No. :MFCD00093777
Formula : C10H12O3S Boiling Point : -
Linear Structure Formula :- InChI Key :ZSBJCQGJFPHZRC-UHFFFAOYSA-N
M.W : 212.27 Pubchem ID :78587
Synonyms :

Calculated chemistry of [ 4873-09-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.73
TPSA : 51.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 1.81
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.6
Solubility : 0.531 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.249 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.104 mg/ml ; 0.000492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 4873-09-0 ]

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

Application In Synthesis of [ 4873-09-0 ]

* 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 [ 4873-09-0 ]
  • Downstream synthetic route of [ 4873-09-0 ]

[ 4873-09-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 4873-09-0 ]
  • [ 90-05-1 ]
  • [ 97-53-0 ]
Reference: [1] Synlett, 2003, # 10, p. 1431 - 1434
  • 2
  • [ 917-92-0 ]
  • [ 4873-09-0 ]
  • [ 15181-11-0 ]
  • [ 172904-46-0 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 15, p. 5961 - 5966
  • 3
  • [ 871-84-1 ]
  • [ 4873-09-0 ]
  • [ 1680-51-9 ]
Reference: [1] Journal of Organic Chemistry, 2003, vol. 68, # 15, p. 5961 - 5966
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