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[ CAS No. 6179-28-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6179-28-8
Chemical Structure| 6179-28-8
Chemical Structure| 6179-28-8
Structure of 6179-28-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6179-28-8 ]

CAS No. :6179-28-8 MDL No. :MFCD18451826
Formula : C9H8OS Boiling Point : -
Linear Structure Formula :- InChI Key :VLGNAHUPIUNUGG-UHFFFAOYSA-N
M.W : 164.22 Pubchem ID :13540121
Synonyms :

Calculated chemistry of [ 6179-28-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.95
TPSA : 48.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 2.05
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 3.5
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.336 mg/ml ; 0.00205 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.33 mg/ml ; 0.00201 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.113 mg/ml ; 0.000687 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 6179-28-8 ]

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 [ 6179-28-8 ]

* 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 [ 6179-28-8 ]
  • Downstream synthetic route of [ 6179-28-8 ]

[ 6179-28-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 6179-28-8 ]
  • [ 6386-80-7 ]
Reference: [1] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00400-00401
  • 2
  • [ 6179-26-6 ]
  • [ 6179-28-8 ]
Reference: [1] Patent: US2003/199571, 2003, A1, . Location in patent: Page/Page column 7
[2] Patent: WO2015/66371, 2015, A1, . Location in patent: Paragraph 00398-00399
  • 3
  • [ 6320-01-0 ]
  • [ 6179-28-8 ]
Reference: [1] Patent: WO2015/66371, 2015, A1,
  • 4
  • [ 17347-29-4 ]
  • [ 6179-28-8 ]
Reference: [1] Patent: WO2015/66371, 2015, A1,
  • 5
  • [ 17347-32-9 ]
  • [ 6179-28-8 ]
Reference: [1] Patent: WO2015/66371, 2015, A1,
  • 6
  • [ 154650-81-4 ]
  • [ 6179-28-8 ]
Reference: [1] Patent: WO2015/66371, 2015, A1,
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