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CAS 1869922-24-6 PC Biotin-PEG3-Alkyne molecular structure lightbox
CAS RN: 1869922-24-6

PC Biotin-PEG3-Alkyne

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  • Product code: starshine_CAS1869922-24-6
  • Purity/Analytical Methods: >99.0%
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1869922-24-6 / 1-[4-[4-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethyl N-prop-2-ynylcarbamate

Standard CAS: 1869922-24-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1869922-24-6
Multi CAS
No
Molecular Formula
C35H52N6O12S
Molecular Weight
780.900000
Exact Mass
780.336392
SMILES
CC(C1=CC(=C(C=C1[N+](=O)[O-])OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)OC)OC(=O)NCC#C
InChI
InChI=1S/C35H52N6O12S/c1-4-11-38-35(45)53-24(2)25-21-28(48-3)29(22-27(25)41(46)47)52-14-7-10-32(43)37-13-16-50-18-20-51-19-17-49-15-12-36-31(42)9-6-5-8-30-33-26(23-54-30)39-34(44)40-33/h1,21-22,24,26,30,33H,5-20,23H2,2-3H3,(H,36,42)(H,37,43)(H,38,45)(H2,39,40,44)/t24?,26-,30-,33-/m0/s1
InChIKey
HRHZIAGPIYYJMG-MJUSKHNJSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
6
Fraction Csp3
0.66
Rotatable bonds
27
H-bond acceptors
13
H-bond donors
5
Molar refractivity
198.54
TPSA
226.95

LogP / Solubility

WLOGP
2.19
MLOGP
2
XLogP3
0.7
Consensus LogP
1.63
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.79
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.93

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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