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[ CAS No. 38136-70-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38136-70-8
Chemical Structure| 38136-70-8
Structure of 38136-70-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 38136-70-8 ]

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Product Details of [ 38136-70-8 ]

CAS No. :38136-70-8 MDL No. :MFCD29917326
Formula : C16H17N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RYFZBPVMVYTEKZ-KBPBESRZSA-N
M.W : 283.33 Pubchem ID :181567
Synonyms :
Cyclo(L-Pro-L-Trp);Cyclo-L-tryptophyl-L-proline;cyclo-(L-Trp-L-Pro)
Chemical Name :(3S,8aS)-3-((1H-Indol-3-yl)methyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

Calculated chemistry of [ 38136-70-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 86.61
TPSA : 65.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.524 mg/ml ; 0.00185 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.922 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0133 mg/ml ; 0.000047 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 38136-70-8 ]

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 [ 38136-70-8 ]

* 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.

  • Downstream synthetic route of [ 38136-70-8 ]

[ 38136-70-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 38136-70-8 ]
  • [ 870-63-3 ]
  • [ 73093-48-8 ]
  • [ 608146-25-4 ]
  • [ 336130-47-3 ]
  • 2
  • [ 38136-70-8 ]
  • [ 870-63-3 ]
  • (8aS)-3-(3'-indolylmethyl)-2-prenyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-1,4-dione [ No CAS ]
  • [ 608146-25-4 ]
  • [ 336130-47-3 ]
  • 5
  • [ 754229-38-4 ]
  • [ 38136-70-8 ]
  • 6
  • [ 15761-39-4 ]
  • Boc-MePhe-N(-CH2-Merrifield resin)-Phe-OMeBoc-Leu-OH [ No CAS ]
  • [ 38136-70-8 ]
  • 8
  • [ 38136-70-8 ]
  • (3S,8aS)-3-(2'-(3''-hydroxy-3'',3''-dimethylpropyl)-3'-indolylmethyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione [ No CAS ]
  • 9
  • [ 4299-70-1 ]
  • [ 38136-70-8 ]
  • 10
  • [ 38136-70-8 ]
  • 3-(1<i>H</i>-indol-3-ylmethyl)-2-(3-methyl-but-2-enyl)-hexahydro-pyrrolo[1,2-<i>a</i>]pyrazine-1,4-dione [ No CAS ]
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