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[ CAS No. 83626-35-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 83626-35-1
Chemical Structure| 83626-35-1
Structure of 83626-35-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 83626-35-1 ]

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Product Details of [ 83626-35-1 ]

CAS No. :83626-35-1 MDL No. :MFCD06658178
Formula : C17H24O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BFZJIPFMDIHKKI-UHFFFAOYSA-N
M.W : 260.37 Pubchem ID :3104706
Synonyms :

Calculated chemistry of [ 83626-35-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 79.52
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.0
Log Po/w (XLOGP3) : 5.86
Log Po/w (WLOGP) : 4.85
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 4.2
Consensus Log Po/w : 4.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.05
Solubility : 0.00232 mg/ml ; 0.00000892 mol/l
Class : Moderately soluble
Log S (Ali) : -6.42
Solubility : 0.0001 mg/ml ; 0.000000384 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00683 mg/ml ; 0.0000262 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 83626-35-1 ]

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 [ 83626-35-1 ]

* 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 [ 83626-35-1 ]
  • Downstream synthetic route of [ 83626-35-1 ]

[ 83626-35-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 83626-35-1 ]
  • [ 61204-00-0 ]
Reference: [1] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 2
  • [ 83626-30-6 ]
  • [ 83626-35-1 ]
Reference: [1] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 3
  • [ 61203-95-0 ]
  • [ 83626-35-1 ]
Reference: [1] Molecular crystals and liquid crystals, 1982, vol. 88, # 1-4, p. 55 - 64
  • 4
  • [ 61204-00-0 ]
  • [ 83626-35-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 167, p. 253 - 258
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