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CAS 1421932-53-7 endo-BCN-PEG2-PFP ester molecular structure lightbox
CAS RN: 1421932-53-7

endo-BCN-PEG2-PFP ester

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  • Product code: starshine_CAS1421932-53-7
  • Purity/Analytical Methods: >99.0%
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1421932-53-7 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)ethoxy]ethoxy]propanoate

Standard CAS: 1421932-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421932-53-7
Multi CAS
No
Molecular Formula
C24H26F5NO6
Molecular Weight
519.500000
Exact Mass
519.168028
SMILES
C1CC2C(C2COC(=O)NCCOCCOCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F)CCC#C1
InChI
InChI=1S/C24H26F5NO6/c25-18-19(26)21(28)23(22(29)20(18)27)36-17(31)7-9-33-11-12-34-10-8-30-24(32)35-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,30,32)
InChIKey
OQSLFTLVSWOAIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
1
Molar refractivity
114.19
TPSA
83.09

LogP / Solubility

WLOGP
3.88
MLOGP
3.45
XLogP3
3.9
Consensus LogP
3.74
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
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)
-3.14

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
5

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