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[ CAS No. 18066-68-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18066-68-7
Chemical Structure| 18066-68-7
Structure of 18066-68-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 18066-68-7 ]

CAS No. :18066-68-7 MDL No. :MFCD00017272
Formula : C12H16O4 Boiling Point : No data available
Linear Structure Formula :(CH3O)2C6H3CH2CO2C2H5 InChI Key :WZKCZNJTDZCNMH-UHFFFAOYSA-N
M.W : 224.25 Pubchem ID :87441
Synonyms :

Calculated chemistry of [ 18066-68-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.1
TPSA : 44.76 ?2

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 : No
Log Kp (skin permeation) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.58 mg/ml ; 0.00706 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.4 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0638 mg/ml ; 0.000284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 18066-68-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18066-68-7 ]

* 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.

  • Downstream synthetic route of [ 18066-68-7 ]
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