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[ CAS No. 27475-11-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 27475-11-2
Chemical Structure| 27475-11-2
Chemical Structure| 27475-11-2
Structure of 27475-11-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 27475-11-2 ]

CAS No. :27475-11-2 MDL No. :MFCD09907817
Formula : C10H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ATVFLHHFBWGFDZ-UHFFFAOYSA-N
M.W : 194.18 Pubchem ID :13329515
Synonyms :

Calculated chemistry of [ 27475-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.94
TPSA : 63.6 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) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.525 mg/ml ; 0.0027 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.122 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.12 mg/ml ; 0.00578 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 27475-11-2 ]

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 [ 27475-11-2 ]

* 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 [ 27475-11-2 ]
  • Downstream synthetic route of [ 27475-11-2 ]

[ 27475-11-2 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 189063-57-8 ]
  • [ 27475-11-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 9, p. 3551 - 3560
  • 2
  • [ 27475-10-1 ]
  • [ 27475-11-2 ]
Reference: [1] Journal of medicinal chemistry, 1970, vol. 13, # 4, p. 674 - 680
  • 3
  • [ 27727-70-4 ]
  • [ 27475-11-2 ]
Reference: [1] Journal of medicinal chemistry, 1970, vol. 13, # 4, p. 674 - 680
  • 4
  • [ 4136-97-4 ]
  • [ 27475-11-2 ]
Reference: [1] Journal of medicinal chemistry, 1970, vol. 13, # 4, p. 674 - 680
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