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[ CAS No. 166881-42-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 166881-42-1
Chemical Structure| 166881-42-1
Structure of 166881-42-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 166881-42-1 ]

Related Doc. of [ 166881-42-1 ]

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Product Citations

Product Details of [ 166881-42-1 ]

CAS No. :166881-42-1 MDL No. :MFCD08064316
Formula : C26H25NO6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UIDQSTVPYKMCEY-UHFFFAOYSA-N
M.W : 447.48 Pubchem ID :10742066
Synonyms :

Calculated chemistry of [ 166881-42-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 10
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 122.74
TPSA : 85.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.22
Log Po/w (XLOGP3) : 4.27
Log Po/w (WLOGP) : 4.39
Log Po/w (MLOGP) : 2.76
Log Po/w (SILICOS-IT) : 3.92
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.05
Solubility : 0.00401 mg/ml ; 0.00000895 mol/l
Class : Moderately soluble
Log S (Ali) : -5.77
Solubility : 0.000754 mg/ml ; 0.00000168 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.22
Solubility : 0.000027 mg/ml ; 0.0000000603 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.92

Safety of [ 166881-42-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 166881-42-1 ]

* 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 [ 166881-42-1 ]

[ 166881-42-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 29022-11-5 ]
  • Fmoc-D-Lys(Boc)-D-Ser(ΨMe,MePro)-OH [ No CAS ]
  • Fmoc-D-Asp(tBu)-D-Ser(ΨMeMepro)-OH [ No CAS ]
  • Fmoc-D-Val-(Hmb)Gly-OH [ No CAS ]
  • Fmoc-D-Asp(Mpe)-OH [ No CAS ]
  • [ 92122-45-7 ]
  • [ 108-24-7 ]
  • [ 5241-66-7 ]
  • [ 35661-38-2 ]
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 71989-14-5 ]
  • [ 104091-08-9 ]
  • [ 71989-31-6 ]
  • [ 84624-17-9 ]
  • Fmoc-D-Tyr(O-tBu)-OH [ No CAS ]
  • Nα-fmoc-N(im)-trityl-D-histidine [ No CAS ]
  • [ 166881-42-1 ]
  • (R)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-N-trityl-succinamic acid [ No CAS ]
  • N-FMOC-O-tert-butyl-D-threonine [ No CAS ]
  • Fmoc-D-Gln(Trt)-OH [ No CAS ]
  • Fmoc-D-Ile-OH [ No CAS ]
  • N-α-[(9H-fluoren-9-ylmethoxy)carbonyl]-NG-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-D-arginine [ No CAS ]
  • Boc-NH-D-Met-D-Thr(tBu)-D-Glu(tBu)-D-Tyr(tBu)-D-Lys(Boc)-D-Leu-D-Val-D-Val-D-Val-(2-acetyloxy-4-methoxybenzyl)Gly-D-Ala-D-Val-Gly-D-Val-(2-acetyloxy-4-methoxybenzyl)Gly-D-Lys(Boc)-D-Ser(ΨMe,Mepro)-D-Ala-D-Leu-D-Thr(tBu)-D-Ile-D-Gln(Trt)-D-Leu-D-Ile-D-Gln(Trt)-D-Asn(Trt)-D-His(Trt)-D-Phe-D-Val-D-Asp(Mpe)-D-Glu(tBu)-D-Tyr(tBu)-D-Asp(Mpe)-D-Pro-D-Thr(tBu)-D-Ile-D-Glu(tBu)-D-Asp(t-Bu)-D-Ser(ΨMe,Mepro)-D-Tyr(tBu)-D-Arg(Pbf)-D-Lys(Boc)-D-Gln(Trt)-D-Val-D-Val-D-Ile-D-Asp(tBu)-(Dmb)Gly-D-Glu(tBu)-OH [ No CAS ]
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Technical Information

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