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[ CAS No. 4331-54-8 ] {[proInfo.proName]}

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Chemical Structure| 4331-54-8
Chemical Structure| 4331-54-8
Structure of 4331-54-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4331-54-8 ]

CAS No. :4331-54-8 MDL No. :MFCD00074909
Formula : C8H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QTDXSEZXAPHVBI-UHFFFAOYSA-N
M.W : 142.20 Pubchem ID :20330
Synonyms :

Calculated chemistry of [ 4331-54-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.23
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.12
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.45 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (Ali) : -2.53
Solubility : 0.415 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.82
Solubility : 21.4 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.22

Safety of [ 4331-54-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4331-54-8 ]

* 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 [ 4331-54-8 ]
  • Downstream synthetic route of [ 4331-54-8 ]

[ 4331-54-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 591-49-1 ]
  • [ 201230-82-2 ]
  • [ 1123-25-7 ]
  • [ 13293-59-9 ]
  • [ 4331-54-8 ]
  • [ 7077-04-5 ]
  • [ 5292-21-7 ]
Reference: [1] J. Appl. Chem. USSR (Engl. Transl.), 1990, vol. 63, # 11.2, p. 2349 - 2353[2] Zhurnal Prikladnoi Khimii (Sankt-Peterburg, Russian Federation), 1990, vol. 63, # 11, p. 2538 - 2542
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