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[ CAS No. 5060-82-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5060-82-2
Chemical Structure| 5060-82-2
Structure of 5060-82-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5060-82-2 ]

CAS No. :5060-82-2 MDL No. :MFCD00075494
Formula : C11H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UNFNRIIETORURP-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :853173
Synonyms :

Calculated chemistry of [ 5060-82-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.46
TPSA : 29.46 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.55
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.259 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.572 mg/ml ; 0.00328 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0416 mg/ml ; 0.000239 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 5060-82-2 ]

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 [ 5060-82-2 ]

* 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.

  • Downstream synthetic route of [ 5060-82-2 ]
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