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[ CAS No. 143824-78-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 143824-78-6
Chemical Structure| 143824-78-6
Structure of 143824-78-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 143824-78-6 ]

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Product Details of [ 143824-78-6 ]

CAS No. :143824-78-6 MDL No. :MFCD00153366
Formula : C31H30N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ADOHASQZJSJZBT-SANMLTNESA-N
M.W :526.58 Pubchem ID :9849766
Synonyms :

Calculated chemistry of [ 143824-78-6 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.26
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 147.36
TPSA : 106.86 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.67
Log Po/w (XLOGP3) : 5.99
Log Po/w (WLOGP) : 5.96
Log Po/w (MLOGP) : 3.96
Log Po/w (SILICOS-IT) : 4.48
Consensus Log Po/w : 4.81

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.55
Solubility : 0.000148 mg/ml ; 0.000000281 mol/l
Class : Poorly soluble
Log S (Ali) : -8.01
Solubility : 0.00000513 mg/ml ; 0.0000000098 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.2
Solubility : 0.00000335 mg/ml ; 0.0000000064 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.55

Safety of [ 143824-78-6 ]

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

Application In Synthesis of [ 143824-78-6 ]

* 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.

  • Upstream synthesis route of [ 143824-78-6 ]
  • Downstream synthetic route of [ 143824-78-6 ]

[ 143824-78-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 128625-52-5 ]
  • [ 2592-95-2 ]
  • [ 94790-37-1 ]
  • [ 143824-78-6 ]
  • [ 132705-51-2 ]
Reference: [1] Patent: US2004/13728, 2004, A1,
  • 2
  • [ 1019691-72-5 ]
  • [ 1019691-19-0 ]
  • [ 143824-78-6 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 13, p. 4253 - 4255
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