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[ CAS No. 497839-62-0 ] {[proInfo.proName]}

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Chemical Structure| 497839-62-0
Chemical Structure| 497839-62-0
Structure of 497839-62-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 497839-62-0 ]

CAS No. :497839-62-0 MDL No. :MFCD11100351
Formula : C27H32N6 Boiling Point : -
Linear Structure Formula :- InChI Key :OONFNUWBHFSNBT-HXUWFJFHSA-N
M.W : 440.58 Pubchem ID :10297043
Synonyms :
NVP-AEE 788

Calculated chemistry of [ 497839-62-0 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 143.24
TPSA : 60.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.33
Log Po/w (XLOGP3) : 4.55
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 4.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.45
Solubility : 0.00157 mg/ml ; 0.00000357 mol/l
Class : Moderately soluble
Log S (Ali) : -5.53
Solubility : 0.00129 mg/ml ; 0.00000292 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.92
Solubility : 0.000000526 mg/ml ; 0.0000000012 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.87

Safety of [ 497839-62-0 ]

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 [ 497839-62-0 ]

* 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 [ 497839-62-0 ]
  • Downstream synthetic route of [ 497839-62-0 ]

[ 497839-62-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 924637-25-2 ]
  • [ 497839-62-0 ]
Reference: [1] Patent: WO2007/17468, 2007, A2, . Location in patent: Page/Page column 7-8
[2] Patent: JP2016/124825, 2016, A, . Location in patent: Paragraph 0056; 0057; 0063
  • 2
  • [ 5308-25-8 ]
  • [ 497841-26-6 ]
  • [ 497839-62-0 ]
Reference: [1] Patent: WO2007/17468, 2007, A2, . Location in patent: Page/Page column 7-8
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