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[ CAS No. 22286-82-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22286-82-4
Chemical Structure| 22286-82-4
Chemical Structure| 22286-82-4
Structure of 22286-82-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22286-82-4 ]

CAS No. :22286-82-4 MDL No. :MFCD00026862
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BOIWYTYYWPXGAT-UHFFFAOYSA-N
M.W : 176.21 Pubchem ID :89651
Synonyms :

Calculated chemistry of [ 22286-82-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.24
TPSA : 26.3 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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.338 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.214 mg/ml ; 0.00121 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0841 mg/ml ; 0.000478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 22286-82-4 ]

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 [ 22286-82-4 ]

* 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 [ 22286-82-4 ]
  • Downstream synthetic route of [ 22286-82-4 ]

[ 22286-82-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22286-82-4 ]
  • [ 6120-95-2 ]
Reference: [1] Chemische Berichte, 1986, vol. 119, # 12, p. 3694 - 3703
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