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[ CAS No. 199110-64-0 ] {[proInfo.proName]}

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Chemical Structure| 199110-64-0
Chemical Structure| 199110-64-0
Structure of 199110-64-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 199110-64-0 ]

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Product Details of [ 199110-64-0 ]

CAS No. :199110-64-0 MDL No. :MFCD00191198
Formula : C30H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :VSGACONKQRJFGX-NDEPHWFRSA-N
M.W : 463.52 Pubchem ID :2761797
Synonyms :

Calculated chemistry of [ 199110-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.13
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 135.09
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.14
Log Po/w (XLOGP3) : 6.27
Log Po/w (WLOGP) : 5.89
Log Po/w (MLOGP) : 4.41
Log Po/w (SILICOS-IT) : 5.64
Consensus Log Po/w : 5.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.58
Solubility : 0.000123 mg/ml ; 0.000000265 mol/l
Class : Poorly soluble
Log S (Ali) : -7.65
Solubility : 0.0000105 mg/ml ; 0.0000000226 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.82
Solubility : 0.0000000697 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.32

Safety of [ 199110-64-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 199110-64-0 ]

* 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.

  • Downstream synthetic route of [ 199110-64-0 ]

[ 199110-64-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 3235-69-6 ]
  • [ 159610-93-2 ]
  • C26H19N2O5Pol [ No CAS ]
  • [ 132684-59-4 ]
  • [ 199110-64-0 ]
  • Mor-Hfe-Ser(Me)-Bip-ACC [ No CAS ]
  • 2
  • [ 3235-69-6 ]
  • [ 159610-93-2 ]
  • [ 35661-60-0 ]
  • C26H19N2O5Pol [ No CAS ]
  • [ 199110-64-0 ]
  • Mor-Bip-Ser(Me)-Leu-ACC [ No CAS ]
  • 3
  • [ 159610-89-6 ]
  • [ 35661-39-3 ]
  • [ 73724-45-5 ]
  • [ 199110-64-0 ]
  • [ 198561-07-8 ]
  • C47H49N8O9Pol [ No CAS ]
  • 4
  • [ 161601-29-2 ]
  • [ 1159680-21-3 ]
  • [ 199110-64-0 ]
  • N-(9-fluorenylmethyloxycarbonyl)-5-hydroxy-L-tryptophan [ No CAS ]
  • (1S,3S)-N-((S)-1-(((S)-3-([1,1'-biphenyl]-4-yl)-1-(((S)-1-amino-6-guanidino-1-oxohexan-2-yl)amino)-1-oxopropan-2-yl)amino)-3-(5-hydroxy-1H-indol-3-yl)-1-oxopropan-2-yl)-3-aminocyclopentane-1-carboxamide [ No CAS ]
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