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[ CAS No. 38428-14-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38428-14-7
Chemical Structure| 38428-14-7
Structure of 38428-14-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 38428-14-7 ]

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Product Details of [ 38428-14-7 ]

CAS No. :38428-14-7 MDL No. :MFCD00006702
Formula : C18H25NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :LPBHYOYZZIFCQT-UHFFFAOYSA-N
M.W : 303.40 Pubchem ID :100621
Synonyms :

Calculated chemistry of [ 38428-14-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 92.78
TPSA : 38.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.91
Log Po/w (XLOGP3) : 4.69
Log Po/w (WLOGP) : 3.82
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.82
Consensus Log Po/w : 3.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.0117 mg/ml ; 0.0000384 mol/l
Class : Moderately soluble
Log S (Ali) : -5.23
Solubility : 0.00178 mg/ml ; 0.00000586 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0555 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.09

Safety of [ 38428-14-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38428-14-7 ]

* 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 [ 38428-14-7 ]
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