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[ CAS No. 128-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 128-80-3
Chemical Structure| 128-80-3
Structure of 128-80-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 128-80-3 ]

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Product Details of [ 128-80-3 ]

CAS No. :128-80-3 MDL No. :MFCD00001195
Formula : C28H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TVRGPOFMYCMNRB-UHFFFAOYSA-N
M.W : 418.49 Pubchem ID :31416
Synonyms :

Calculated chemistry of [ 128-80-3 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 128.77
TPSA : 58.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.13
Log Po/w (XLOGP3) : 7.62
Log Po/w (WLOGP) : 6.57
Log Po/w (MLOGP) : 3.9
Log Po/w (SILICOS-IT) : 6.12
Consensus Log Po/w : 5.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.53
Solubility : 0.0000125 mg/ml ; 0.0000000298 mol/l
Class : Poorly soluble
Log S (Ali) : -8.68
Solubility : 0.000000873 mg/ml ; 0.0000000021 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.06
Solubility : 0.0000000036 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.49

Safety of [ 128-80-3 ]

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 [ 128-80-3 ]

* 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 [ 128-80-3 ]
  • Downstream synthetic route of [ 128-80-3 ]

[ 128-80-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 81-64-1 ]
  • [ 106-49-0 ]
  • [ 81-48-1 ]
  • [ 128-80-3 ]
Reference: [1] Patent: US2008/139830, 2008, A1, . Location in patent: Page/Page column 5
[2] Patent: US2008/139830, 2008, A1, . Location in patent: Page/Page column 5-6
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