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[ CAS No. 1346704-33-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1346704-33-3
Chemical Structure| 1346704-33-3
Structure of 1346704-33-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1346704-33-3 ]

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Product Details of [ 1346704-33-3 ]

CAS No. :1346704-33-3 MDL No. :MFCD25563250
Formula : C31H39N7O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ULNXAWLQFZMIHX-UHFFFAOYSA-N
M.W : 541.69 Pubchem ID :71268957
Synonyms :

Calculated chemistry of [ 1346704-33-3 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.42
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 167.75
TPSA : 99.15 Ų

Pharmacokinetics

GI absorption : High
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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.05
Log Po/w (XLOGP3) : 3.98
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.71
Log Po/w (SILICOS-IT) : 5.05
Consensus Log Po/w : 3.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.5
Solubility : 0.00171 mg/ml ; 0.00000316 mol/l
Class : Moderately soluble
Log S (Ali) : -5.76
Solubility : 0.000934 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.04
Solubility : 0.000000499 mg/ml ; 0.0000000009 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.23

Safety of [ 1346704-33-3 ]

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 [ 1346704-33-3 ]

* 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 [ 1346704-33-3 ]
  • Downstream synthetic route of [ 1346704-33-3 ]

[ 1346704-33-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 832114-09-7 ]
  • [ 1346702-61-1 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
  • 2
  • [ 1346702-54-2 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
  • 3
  • [ 1346575-64-1 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
  • 4
  • [ 5609-09-6 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
  • 5
  • [ 1346702-52-0 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
  • 6
  • [ 885518-49-0 ]
  • [ 1346704-33-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2012, vol. 3, # 12, p. 1091 - 1096
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