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[ CAS No. 33675-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 33675-75-1
Chemical Structure| 33675-75-1
Structure of 33675-75-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 33675-75-1 ]

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Product Details of [ 33675-75-1 ]

CAS No. :33675-75-1 MDL No. :MFCD09030116
Formula : C14H14O Boiling Point : -
Linear Structure Formula :- InChI Key :AIHZDRMFOVBNAV-UHFFFAOYSA-N
M.W : 198.26 Pubchem ID :141820
Synonyms :

Calculated chemistry of [ 33675-75-1 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 62.73
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 3.61
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 3.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0268 mg/ml ; 0.000135 mol/l
Class : Soluble
Log S (Ali) : -3.94
Solubility : 0.0228 mg/ml ; 0.000115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00139 mg/ml ; 0.00000703 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.32

Safety of [ 33675-75-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33675-75-1 ]

* 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 [ 33675-75-1 ]
  • Downstream synthetic route of [ 33675-75-1 ]

[ 33675-75-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 17861-18-6 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1818 - 1823
  • 2
  • [ 13246-50-9 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1818 - 1823
  • 3
  • [ 100-44-7 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 6, p. 1818 - 1823
  • 4
  • [ 34708-54-8 ]
  • [ 33675-75-1 ]
Reference: [1] Phytochemistry (Elsevier), 1992, vol. 31, # 11, p. 3801 - 3806
  • 5
  • [ 70610-09-2 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Natural Products, 2017, vol. 80, # 7, p. 2001 - 2011
  • 6
  • [ 1449-46-3 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Natural Products, 2015, vol. 78, # 8, p. 1848 - 1858
  • 7
  • [ 57234-27-2 ]
  • [ 108-88-3 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Organic Chemistry, 2012, vol. 77, # 6, p. 2870 - 2877
  • 8
  • [ 100-44-7 ]
  • [ 108-39-4 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 9, p. 1432 - 1434
  • 9
  • [ 76425-88-2 ]
  • [ 33675-75-1 ]
Reference: [1] Journal of Natural Products, 2015, vol. 78, # 8, p. 1848 - 1858
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