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[ CAS No. 25033-19-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 25033-19-6
Chemical Structure| 25033-19-6
Structure of 25033-19-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 25033-19-6 ]

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Product Details of [ 25033-19-6 ]

CAS No. :25033-19-6 MDL No. :MFCD00760297
Formula : C13H12 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VZZBXOLWBXJHEK-UHFFFAOYSA-N
M.W : 168.23 Pubchem ID :14668693
Synonyms :

Calculated chemistry of [ 25033-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.23
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.41
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.49
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 4.71
Log Po/w (SILICOS-IT) : 4.05
Consensus Log Po/w : 3.86

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.17
Solubility : 0.0114 mg/ml ; 0.0000675 mol/l
Class : Moderately soluble
Log S (Ali) : -4.14
Solubility : 0.0122 mg/ml ; 0.0000728 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00364 mg/ml ; 0.0000216 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 25033-19-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 25033-19-6 ]

* 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 [ 25033-19-6 ]
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