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Product Details of [ 105-76-0 ]

CAS No. :105-76-0 MDL No. :MFCD00009447
Formula : C12H20O4 Boiling Point : -
Linear Structure Formula :C4H9O2CCHCHCO2C4H9 InChI Key :JBSLOWBPDRZSMB-FPLPWBNLSA-N
M.W : 228.28 Pubchem ID :5271569
Synonyms :

Calculated chemistry of [ 105-76-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.89
TPSA : 52.6 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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.4
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.3
Solubility : 1.14 mg/ml ; 0.00498 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0777 mg/ml ; 0.00034 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.63 mg/ml ; 0.00276 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.62

Safety of [ 105-76-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280 UN#:2810
Hazard Statements:H317-H372 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 105-76-0 ]

* 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 [ 105-76-0 ]
  • Downstream synthetic route of [ 105-76-0 ]

[ 105-76-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 298-12-4 ]
  • [ 71-36-3 ]
  • [ 105-76-0 ]
  • [ 2050-60-4 ]
  • [ 141-03-7 ]
  • [ 1587-18-4 ]
  • [ 344268-32-2 ]
  • [ 38094-11-0 ]
  • [ 77-94-1 ]
  • [ 105-75-9 ]
  • [ 117538-83-7 ]
  • [ 94086-70-1 ]
Reference: [1] Chemistry and Biodiversity, 2012, vol. 9, # 4, p. 714 - 726
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