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[ CAS No. 624-08-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 624-08-8
Chemical Structure| 624-08-8
Chemical Structure| 624-08-8
Structure of 624-08-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 624-08-8 ]

CAS No. :624-08-8 MDL No. :MFCD00046734
Formula : C17H36O Boiling Point : -
Linear Structure Formula :- InChI Key :WTWWTKPAEZQYPW-UHFFFAOYSA-N
M.W : 256.47 Pubchem ID :136435
Synonyms :

Calculated chemistry of [ 624-08-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 14
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.99
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.72
Log Po/w (XLOGP3) : 7.53
Log Po/w (WLOGP) : 5.85
Log Po/w (MLOGP) : 4.7
Log Po/w (SILICOS-IT) : 5.92
Consensus Log Po/w : 5.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.25
Solubility : 0.00144 mg/ml ; 0.00000562 mol/l
Class : Moderately soluble
Log S (Ali) : -7.79
Solubility : 0.00000416 mg/ml ; 0.0000000162 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000407 mg/ml ; 0.00000159 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.4

Safety of [ 624-08-8 ]

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

Application In Synthesis of [ 624-08-8 ]

* 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 [ 624-08-8 ]
  • Downstream synthetic route of [ 624-08-8 ]

[ 624-08-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 624-08-8 ]
  • [ 958261-51-3 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[2] Patent: KR101495152, 2015, B1,
  • 2
  • [ 624-08-8 ]
  • [ 955964-73-5 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 46, p. 19035 - 19042
[2] Patent: KR101495152, 2015, B1,
[3] Polymer, 2017, vol. 119, p. 274 - 284
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