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CAS 1476737-97-9 bis-PEG2-endo-BCN molecular structure lightbox
CAS RN: 1476737-97-9

bis-PEG2-endo-BCN

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250709 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1476737-97-9
  • Purity/Analytical Methods: >99.0%
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1476737-97-9 / [(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate

Standard CAS: 1476737-97-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1476737-97-9
Multi CAS
No
Molecular Formula
C28H40N2O6
Molecular Weight
500.600000
Exact Mass
500.288637
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCOCCOCCNC(=O)OCC3[C@H]4[C@@H]3CCC#CCC4)CCC#C1
InChI
InChI=1S/C28H40N2O6/c31-27(35-19-25-21-9-5-1-2-6-10-22(21)25)29-13-15-33-17-18-34-16-14-30-28(32)36-20-26-23-11-7-3-4-8-12-24(23)26/h21-26H,5-20H2,(H,29,31)(H,30,32)/t21-,22+,23-,24+,25?,26?
InChIKey
NISHVKOYJUQOBR-ICFBRBJFSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.79
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.77
TPSA
95.12

LogP / Solubility

WLOGP
3.35
MLOGP
2.99
XLogP3
4.1
Consensus LogP
3.48
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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