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[ CAS No. 10526-07-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10526-07-5
Chemical Structure| 10526-07-5
Structure of 10526-07-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10526-07-5 ]

CAS No. :10526-07-5 MDL No. :MFCD00043718
Formula : C18H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DKKYOQYISDAQER-UHFFFAOYSA-N
M.W : 292.33 Pubchem ID :66342
Synonyms :

Calculated chemistry of [ 10526-07-5 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 88.28
TPSA : 70.5 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) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.62
Log Po/w (WLOGP) : 4.45
Log Po/w (MLOGP) : 3.04
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 3.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.27
Solubility : 0.0155 mg/ml ; 0.0000531 mol/l
Class : Moderately soluble
Log S (Ali) : -4.79
Solubility : 0.00476 mg/ml ; 0.0000163 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.19
Solubility : 0.00019 mg/ml ; 0.00000065 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 10526-07-5 ]

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

Application In Synthesis of [ 10526-07-5 ]

* 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.

  • Upstream synthesis route of [ 10526-07-5 ]
  • Downstream synthetic route of [ 10526-07-5 ]

[ 10526-07-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 108-36-1 ]
  • [ 591-27-5 ]
  • [ 10526-07-5 ]
Reference: [1] Helvetica Chimica Acta, 1968, vol. 51, p. 954 - 974
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