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[ CAS No. 59893-87-7 ] {[proInfo.proName]}

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Chemical Structure| 59893-87-7
Chemical Structure| 59893-87-7
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Product Details of [ 59893-87-7 ]

CAS No. :59893-87-7 MDL No. :MFCD18975114
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :IHAVVJBEVFMSES-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :10997884
Synonyms :

Calculated chemistry of [ 59893-87-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.55
TPSA : 38.69 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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.58
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 2.53
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.368 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.177 mg/ml ; 0.00091 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.227 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 59893-87-7 ]

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

Application In Synthesis of [ 59893-87-7 ]

* 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.

  • Downstream synthetic route of [ 59893-87-7 ]

[ 59893-87-7 ] Synthesis Path-Downstream   1~17

  • 3
  • [ 110-00-9 ]
  • [ 59893-87-7 ]
  • 6-Allyl-6-furan-2-yl-3,4-dimethoxy-cyclohexa-2,4-dienone [ No CAS ]
  • 4
  • [ 67-56-1 ]
  • [ 59893-87-7 ]
  • [ 89067-49-2 ]
  • 5
  • [ 5932-68-3 ]
  • [ 59893-87-7 ]
  • [ 89067-52-7 ]
  • 7
  • [ 59893-87-7 ]
  • [ 89067-53-8 ]
  • [ 89067-54-9 ]
  • 8
  • [ 59893-87-7 ]
  • [ 19936-75-5 ]
  • 9
  • [ 59893-87-7 ]
  • [ 89067-49-2 ]
  • 10
  • [ 59893-87-7 ]
  • [ 89067-50-5 ]
  • [ 89067-51-6 ]
  • [ 61240-34-4 ]
  • 12
  • Δ8,8'-4,5,3',4'-tetramethoxy-1',2',3',6'-tetrahydro-6'-oxo-2.O.3'-neolignan [ No CAS ]
  • [ 59893-87-7 ]
  • 13
  • [ 59893-87-7 ]
  • [ 17627-76-8 ]
  • [ 19913-01-0 ]
  • [ 61240-34-4 ]
  • 14
  • [ 59893-87-7 ]
  • [ 4043-71-4 ]
  • [ 61240-34-4 ]
  • 15
  • [ 69739-34-0 ]
  • [ 59893-87-7 ]
  • [ 934606-32-3 ]
  • 17
  • [ 59893-87-7 ]
  • [ 1112-56-7 ]
  • [ 516483-79-7 ]
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