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[ CAS No. 29922-52-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 29922-52-9
Chemical Structure| 29922-52-9
Chemical Structure| 29922-52-9
Structure of 29922-52-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29922-52-9 ]

CAS No. :29922-52-9 MDL No. :MFCD18397251
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BNMOYKYFKJGWPG-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :10997099
Synonyms :

Calculated chemistry of [ 29922-52-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.56
TPSA : 40.46 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 : Yes
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.6
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : 1.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.14 mg/ml ; 0.00827 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.2 mg/ml ; 0.00869 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.01
Solubility : 1.35 mg/ml ; 0.00977 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 29922-52-9 ]

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

Application In Synthesis of [ 29922-52-9 ]

* 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 [ 29922-52-9 ]
  • Downstream synthetic route of [ 29922-52-9 ]

[ 29922-52-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6555-40-4 ]
  • [ 29922-52-9 ]
Reference: [1] Chemistry and Physics of Lipids, 2003, vol. 126, # 2, p. 177 - 199
  • 2
  • [ 18362-36-2 ]
  • [ 29922-52-9 ]
Reference: [1] Chemische Berichte, 1953, vol. 86, p. 979,984
[2] Journal of the American Chemical Society, 1936, vol. 58, p. 1565,1566
  • 3
  • [ 70882-22-3 ]
  • [ 29922-52-9 ]
Reference: [1] Synthesis, 1979, p. 365 - 368
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