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[ CAS No. 6057-60-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6057-60-9
Chemical Structure| 6057-60-9
Structure of 6057-60-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6057-60-9 ]

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Product Details of [ 6057-60-9 ]

CAS No. :6057-60-9 MDL No. :MFCD03427545
Formula : C16H16O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XSFAQQLHYUBFKV-UHFFFAOYSA-N
M.W : 240.30 Pubchem ID :11139230
Synonyms :

Calculated chemistry of [ 6057-60-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.19
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.04
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 4.05
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.65
Log Po/w (SILICOS-IT) : 4.0
Consensus Log Po/w : 3.56

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0217 mg/ml ; 0.0000902 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.00698 mg/ml ; 0.000029 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000744 mg/ml ; 0.0000031 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.61

Safety of [ 6057-60-9 ]

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 [ 6057-60-9 ]

* 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 [ 6057-60-9 ]
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