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[ CAS No. 105310-75-6 ] {[proInfo.proName]}

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Chemical Structure| 105310-75-6
Chemical Structure| 105310-75-6
Structure of 105310-75-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 105310-75-6 ]

CAS No. :105310-75-6 MDL No. :MFCD11111825
Formula : C23H24N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JOTWZGIFEGRKFM-HXOBKFHXSA-N
M.W : 376.45 Pubchem ID :13718685
Synonyms :

Calculated chemistry of [ 105310-75-6 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 110.53
TPSA : 57.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.41
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.73
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.75
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.0474 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (Ali) : -3.84
Solubility : 0.0538 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000156 mg/ml ; 0.000000415 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.31

Safety of [ 105310-75-6 ]

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 [ 105310-75-6 ]

* 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 [ 105310-75-6 ]
  • Downstream synthetic route of [ 105310-75-6 ]

[ 105310-75-6 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 109-89-7 ]
  • [ 105310-75-6 ]
Reference: [1] Patent: WO2012/46247, 2012, A2, . Location in patent: Page/Page column 23
  • 2
  • [ 1074-82-4 ]
  • [ 105310-75-6 ]
Reference: [1] Patent: WO2011/158249, 2011, A1, . Location in patent: Page/Page column 24-25
[2] Patent: WO2012/46247, 2012, A2, . Location in patent: Page/Page column 26
[3] Journal of the Chinese Chemical Society, 2013, vol. 60, # 6, p. 639 - 644
  • 3
  • [ 69160-63-0 ]
  • [ 105310-75-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 2, p. 318 - 325
  • 4
  • [ 1074-82-4 ]
  • [ 105310-90-5 ]
  • [ 105310-75-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 2, p. 318 - 325
  • 5
  • [ 140-29-4 ]
  • [ 105310-75-6 ]
Reference: [1] Patent: WO2011/158249, 2011, A1,
[2] Patent: WO2012/46247, 2012, A2,
[3] Patent: WO2012/46247, 2012, A2,
[4] Journal of the Chinese Chemical Society, 2013, vol. 60, # 6, p. 639 - 644
  • 6
  • [ 105310-66-5 ]
  • [ 105310-75-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 2, p. 318 - 325
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