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[ CAS No. 1315326-78-3 ] {[proInfo.proName]}

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Chemical Structure| 1315326-78-3
Chemical Structure| 1315326-78-3
Structure of 1315326-78-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1315326-78-3 ]

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Product Details of [ 1315326-78-3 ]

CAS No. :1315326-78-3 MDL No. :MFCD30566066
Formula : C29H31N3O7 Boiling Point : -
Linear Structure Formula :- InChI Key :MMTXNFCOCXSDOW-CTNGQTDRSA-N
M.W :533.57 Pubchem ID :58360029
Synonyms :

Calculated chemistry of [ 1315326-78-3 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 19
Fraction Csp3 : 0.38
Num. rotatable bonds : 9
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 148.79
TPSA : 124.22 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.47
Log Po/w (XLOGP3) : 5.48
Log Po/w (WLOGP) : 5.29
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 3.81
Consensus Log Po/w : 4.32

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -6.37
Solubility : 0.000229 mg/ml ; 0.000000429 mol/l
Class : Poorly soluble
Log S (Ali) : -7.85
Solubility : 0.0000076 mg/ml ; 0.0000000142 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.08
Solubility : 0.0000445 mg/ml ; 0.0000000834 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.06

Safety of [ 1315326-78-3 ]

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 [ 1315326-78-3 ]

* 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 [ 1315326-78-3 ]
  • Downstream synthetic route of [ 1315326-78-3 ]

[ 1315326-78-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1315326-77-2 ]
  • [ 13726-69-7 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1, . Location in patent: Page/Page column 69; 70
  • 2
  • [ 54802-10-7 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
  • 3
  • [ 611-20-1 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
  • 4
  • [ 54802-12-9 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
  • 5
  • [ 898373-13-2 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
  • 6
  • [ 1315326-76-1 ]
  • [ 1315326-78-3 ]
Reference: [1] Patent: US2011/178107, 2011, A1,
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