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[ CAS No. 4449-51-8 ] {[proInfo.proName]}

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Chemical Structure| 4449-51-8
Chemical Structure| 4449-51-8
Structure of 4449-51-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 4449-51-8 ]

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Product Details of [ 4449-51-8 ]

CAS No. :4449-51-8 MDL No. :MFCD09878269
Formula : C27H41NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 411.62 Pubchem ID :-
Synonyms :
11-Deoxojervine;Jervine;HSDB-3505

Calculated chemistry of [ 4449-51-8 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.85
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 127.01
TPSA : 41.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.39
Log Po/w (XLOGP3) : 3.52
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 4.42
Log Po/w (SILICOS-IT) : 3.96
Consensus Log Po/w : 4.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.0101 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (Ali) : -4.08
Solubility : 0.0346 mg/ml ; 0.0000841 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00672 mg/ml ; 0.0000163 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.3

Safety of [ 4449-51-8 ]

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 [ 4449-51-8 ]

* 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 [ 4449-51-8 ]
  • Downstream synthetic route of [ 4449-51-8 ]

[ 4449-51-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1198184-95-0 ]
  • [ 4449-51-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2009, vol. 48, # 42, p. 7911 - 7914
  • 2
  • [ 469-59-0 ]
  • [ 4449-51-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1980, vol. 53, # 1, p. 210 - 213
[2] Bulletin of the Chemical Society of Japan, 1965, vol. 38, # 8, p. 1374 - 1378
  • 3
  • [ 1224886-42-3 ]
  • [ 41833-13-0 ]
  • [ 4449-51-8 ]
Reference: [1] European Journal of Medicinal Chemistry, 2010, vol. 45, # 4, p. 1678 - 1682
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