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[ CAS No. 82598-08-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 82598-08-1
Chemical Structure| 82598-08-1
Structure of 82598-08-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82598-08-1 ]

CAS No. :82598-08-1 MDL No. :MFCD16036281
Formula : C18H34O Boiling Point : -
Linear Structure Formula :- InChI Key :ZGQDWQYYUGUDAA-UHFFFAOYSA-N
M.W : 266.46 Pubchem ID :5133859
Synonyms :

Calculated chemistry of [ 82598-08-1 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 6
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.57
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.0
Log Po/w (XLOGP3) : 6.79
Log Po/w (WLOGP) : 5.17
Log Po/w (MLOGP) : 4.54
Log Po/w (SILICOS-IT) : 4.73
Consensus Log Po/w : 5.05

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.37
Solubility : 0.00113 mg/ml ; 0.00000423 mol/l
Class : Moderately soluble
Log S (Ali) : -7.02
Solubility : 0.0000253 mg/ml ; 0.0000000951 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0198 mg/ml ; 0.0000741 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.57

Safety of [ 82598-08-1 ]

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 [ 82598-08-1 ]

* 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 [ 82598-08-1 ]
  • Downstream synthetic route of [ 82598-08-1 ]

[ 82598-08-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 88416-73-3 ]
  • [ 82598-08-1 ]
Reference: [1] Patent: EP2199270, 2010, A1, . Location in patent: Page/Page column 51
  • 2
  • [ 65355-33-1 ]
  • [ 82598-08-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1985, vol. 131, p. 353 - 360
[2] Helvetica Chimica Acta, 1984, vol. 67, p. 959 - 963
[3] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 167, p. 199 - 206
  • 3
  • [ 65355-36-4 ]
  • [ 82598-08-1 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1989, vol. 167, p. 199 - 206
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