CAS RN: 2141981-88-4
TCO4-PEG3-NHS
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2141981-88-4
- Purity/Analytical Methods: >99.0%
2141981-88-4 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(4Z)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2141981-88-4
Multi CAS
No
Molecular Formula
C22H34N2O9
Molecular Weight
470.500000
Exact Mass
470.226431
SMILES
C1C/C=C\CCC(C1)OC(=O)NCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C22H34N2O9/c25-19-8-9-20(26)24(19)33-21(27)10-12-29-14-16-31-17-15-30-13-11-23-22(28)32-18-6-4-2-1-3-5-7-18/h1-2,18H,3-17H2,(H,23,28)/b2-1-
InChIKey
BLPWLRIVXKTLNU-UPHRSURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.73
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
1
Molar refractivity
114.75
TPSA
129.7
LogP / Solubility
WLOGP
1.65
MLOGP
1.48
XLogP3
0.7
Consensus LogP
1.28
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-4.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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