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CAS 1914971-04-2 TCO-PEG3-Maleimide molecular structure lightbox
CAS RN: 1914971-04-2

TCO-PEG3-Maleimide

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4 package records0 with current stock1 grade group
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Batchno.20260505 100mg Out of stock Inquiry
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  • Product code: ICTT3948
  • Purity/Analytical Methods: >90.0%(HPLC)
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1914971-04-2 / [(4E)-cyclooct-4-en-1-yl] N-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]carbamate

Standard CAS: 1914971-04-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1914971-04-2
Multi CAS
No
Molecular Formula
C24H37N3O8
Molecular Weight
495.600000
Exact Mass
495.258065
SMILES
C1C/C=C/CCC(C1)OC(=O)NCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O
InChI
InChI=1S/C24H37N3O8/c28-21(10-13-27-22(29)8-9-23(27)30)25-11-14-32-16-18-34-19-17-33-15-12-26-24(31)35-20-6-4-2-1-3-5-7-20/h1-2,8-9,20H,3-7,10-19H2,(H,25,28)(H,26,31)/b2-1+
InChIKey
PIYOVGQCUVKIQE-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.67
Rotatable bonds
16
H-bond acceptors
8
H-bond donors
2
Molar refractivity
126.44
TPSA
132.5

LogP / Solubility

WLOGP
1.08
MLOGP
0.99
XLogP3
0.3
Consensus LogP
0.79
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-4.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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