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[ CAS No. 18699-48-4 ] {[proInfo.proName]}

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Chemical Structure| 18699-48-4
Chemical Structure| 18699-48-4
Structure of 18699-48-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18699-48-4 ]

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Product Details of [ 18699-48-4 ]

CAS No. :18699-48-4 MDL No. :MFCD01682719
Formula : C16H22O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LQKWPGAPADIOSS-UHFFFAOYSA-N
M.W : 278.34 Pubchem ID :29218
Synonyms :

Calculated chemistry of [ 18699-48-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.84
TPSA : 52.6 ?2

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) : -3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.71
Log Po/w (XLOGP3) : 5.69
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 3.43
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.84
Solubility : 0.00398 mg/ml ; 0.0000143 mol/l
Class : Moderately soluble
Log S (Ali) : -6.56
Solubility : 0.0000766 mg/ml ; 0.000000275 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.23
Solubility : 0.0164 mg/ml ; 0.000059 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.01

Safety of [ 18699-48-4 ]

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

Application In Synthesis of [ 18699-48-4 ]

* 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 [ 18699-48-4 ]

[ 18699-48-4 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 120-61-6 ]
  • [ 78-83-1 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: CN105693519, 2016, A, . Location in patent: Paragraph 0049; 0050; 0069; 0070; 0071; 0072; 0074
  • 2
  • [ 120-61-6 ]
  • [ 78-83-1 ]
  • [ 71-36-3 ]
  • [ 1020110-91-1 ]
  • [ 1962-75-0 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: CN105693519, 2016, A, . Location in patent: Paragraph 0049; 0050; 0055; 0056; 0057; 0058; 0074
  • 3
  • [ 120-61-6 ]
  • [ 78-83-1 ]
  • [ 71-36-3 ]
  • [ 1020110-91-1 ]
  • [ 52392-55-9 ]
  • [ 1962-75-0 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: CN105693519, 2016, A, . Location in patent: Paragraph 0059; 0060; 0061; 0074
  • 4
  • [ 78-83-1 ]
  • [ 6422-86-2 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: US2018/2268, 2018, A1, . Location in patent: Paragraph 0021
  • 5
  • [ 120-61-6 ]
  • [ 78-83-1 ]
  • [ 71-36-3 ]
  • [ 1020110-91-1 ]
  • [ 1962-75-0 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: US7361779, 2008, B1, . Location in patent: Page/Page column 3; 4; 5; 6
[2] Patent: CN105693519, 2016, A, . Location in patent: Paragraph 0048; 0049; 0050; 0074
  • 6
  • [ 120-61-6 ]
  • [ 78-83-1 ]
  • [ 18699-48-4 ]
Reference: [1] Monatshefte fuer Chemie, 1911, vol. 32, p. 513
  • 7
  • [ 78-83-1 ]
  • [ 68-36-0 ]
  • [ 18699-48-4 ]
Reference: [1] Patent: US2871256, 1956, ,
  • 8
  • [ 78-83-1 ]
  • [ 100-20-9 ]
  • [ 18699-48-4 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 1742
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