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[ CAS No. 27876-94-4 ] {[proInfo.proName]}

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Chemical Structure| 27876-94-4
Chemical Structure| 27876-94-4
Structure of 27876-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27876-94-4 ]

CAS No. :27876-94-4 MDL No. :MFCD00017359
Formula : C20H24O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PANKHBYNKQNAHN-MQQNZMFNSA-N
M.W : 328.40 Pubchem ID :5281232
Synonyms :
Transcrocetin;NSC 407300

Calculated chemistry of [ 27876-94-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.2
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 98.48
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 5.41
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 4.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00575 mg/ml ; 0.0000175 mol/l
Class : Moderately soluble
Log S (Ali) : -6.73
Solubility : 0.0000609 mg/ml ; 0.000000185 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -0.78
Solubility : 54.4 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.99

Safety of [ 27876-94-4 ]

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 [ 27876-94-4 ]

* 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 [ 27876-94-4 ]
  • Downstream synthetic route of [ 27876-94-4 ]

[ 27876-94-4 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 42553-65-1 ]
  • [ 27876-94-4 ]
Reference: [1] Patent: WO2004/78695, 2004, A1, . Location in patent: Page 16
  • 2
  • [ 55750-86-2 ]
  • [ 27876-94-4 ]
Reference: [1] Fitoterapia, 2018, vol. 129, p. 62 - 72
  • 3
  • [ 35482-80-5 ]
  • [ 27876-94-4 ]
Reference: [1] Helvetica Chimica Acta, 1971, vol. 54, p. 2447 - 2459
  • 4
  • [ 121666-37-3 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 5
  • [ 129144-90-7 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 6
  • [ 130121-15-2 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 7
  • [ 64768-01-0 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 8
  • [ 113951-62-5 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 9
  • [ 5056-17-7 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 10
  • [ 80-59-1 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 11
  • [ 5892-54-6 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 12
  • [ 6622-76-0 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
  • 13
  • [ 64603-92-5 ]
  • [ 27876-94-4 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2017, vol. 65, # 28, p. 5639 - 5649
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