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[ CAS No. 142-16-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 142-16-5
Chemical Structure| 142-16-5
Structure of 142-16-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 142-16-5 ]

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Product Details of [ 142-16-5 ]

CAS No. :142-16-5 MDL No. :MFCD00027250
Formula : C20H36O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ROPXFXOUUANXRR-YPKPFQOOSA-N
M.W : 340.50 Pubchem ID :5365125
Synonyms :

Calculated chemistry of [ 142-16-5 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 16
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 100.35
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.77
Log Po/w (XLOGP3) : 6.47
Log Po/w (WLOGP) : 5.06
Log Po/w (MLOGP) : 4.01
Log Po/w (SILICOS-IT) : 5.81
Consensus Log Po/w : 5.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.97
Solubility : 0.00364 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (Ali) : -7.37
Solubility : 0.0000145 mg/ml ; 0.0000000427 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00334 mg/ml ; 0.00000979 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.29

Safety of [ 142-16-5 ]

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 [ 142-16-5 ]

* 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 [ 142-16-5 ]
  • Downstream synthetic route of [ 142-16-5 ]

[ 142-16-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 142-16-5 ]
  • [ 577-11-7 ]
Reference: [1] Patent: US7981932, 2011, B2, . Location in patent: Page/Page column 4
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