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[ CAS No. 18085-97-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18085-97-7
Chemical Structure| 18085-97-7
Structure of 18085-97-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 18085-97-7 ]

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Product Details of [ 18085-97-7 ]

CAS No. :18085-97-7 MDL No. :MFCD01081948
Formula : C17H14O7 Boiling Point : -
Linear Structure Formula :- InChI Key :GLAAQZFBFGEBPS-UHFFFAOYSA-N
M.W : 330.29 Pubchem ID :5379096
Synonyms :

Calculated chemistry of [ 18085-97-7 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 86.97
TPSA : 109.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 2.59
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0252 mg/ml ; 0.0000763 mol/l
Class : Moderately soluble
Log S (Ali) : -5.03
Solubility : 0.00306 mg/ml ; 0.00000926 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.00771 mg/ml ; 0.0000233 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.29

Safety of [ 18085-97-7 ]

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 [ 18085-97-7 ]

* 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 [ 18085-97-7 ]
  • Downstream synthetic route of [ 18085-97-7 ]

[ 18085-97-7 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 22248-14-2 ]
  • [ 18085-97-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2534 - 2535
  • 2
  • [ 137527-38-9 ]
  • [ 18085-97-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2534 - 2535
  • 3
  • [ 121-33-5 ]
  • [ 18085-97-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2534 - 2535
  • 4
  • [ 5533-00-6 ]
  • [ 18085-97-7 ]
Reference: [1] Patent: JP5712580, 2015, B2,
  • 5
  • [ 870480-47-0 ]
  • [ 18085-97-7 ]
Reference: [1] Patent: JP5712580, 2015, B2,
  • 6
  • [ 51145-80-3 ]
  • [ 18085-97-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2534 - 2535
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