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[ CAS No. 252049-08-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 252049-08-4
Chemical Structure| 252049-08-4
Structure of 252049-08-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 252049-08-4 ]

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Product Details of [ 252049-08-4 ]

CAS No. :252049-08-4 MDL No. :MFCD02259487
Formula : C27H26N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 474.51 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 252049-08-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.26
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 127.97
TPSA : 96.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.78
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 3.98
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.35
Solubility : 0.206 mg/ml ; 0.000446 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.17 mg/ml ; 0.000369 mol/l
Class : Soluble
Log S (SILICOS-IT) : -8.32
Solubility : 0.00000222 mg/ml ; 0.0000000048 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.5

Safety of [ 252049-08-4 ]

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 [ 252049-08-4 ]

* 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 [ 252049-08-4 ]

[ 252049-08-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 252049-08-4 ]
  • [ 124-07-2 ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 198561-07-8 ]
  • C88H119N15O22 [ No CAS ]
  • 2
  • [ 252049-08-4 ]
  • [ 35661-60-0 ]
  • [ 73731-37-0 ]
  • [ 161420-87-7 ]
  • Fmoc-4-phenyl-D-phenylalanine [ No CAS ]
  • (5S,8S,11S,14S,17R,20S,23S,26S,29S)-11-(2-aminoethyl)-8,14,23,26-tetrakis(2-[(benzyloxy)carbonyl]amino}ethyl)-17-[([1,1-biphenyl]-4-yl)methyl]-1-(9H-fluoren-9-yl)-5,29-bis[(1R)-1-hydroxyethyl]-20-(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-2-oxa-4,7,10,13,16,19,22,25,28-nonaazatriacontan-30-oic acid [ No CAS ]
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