CAS RN: 2225940-52-1
E3 Ligase Ligand-Linker Conjugates 22
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2225940-52-1
- Purity/Analytical Methods: >99.0%
2225940-52-1 / 4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
Basic Information
CAS
2225940-52-1
Multi CAS
No
Molecular Formula
C23H32N4O8
Molecular Weight
492.500000
Exact Mass
492.222014
SMILES
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)NCCOCCOCCOCCOCCN
InChI
InChI=1S/C23H32N4O8/c24-6-8-32-10-12-34-14-15-35-13-11-33-9-7-25-17-3-1-2-16-20(17)23(31)27(22(16)30)18-4-5-19(28)26-21(18)29/h1-3,18,25H,4-15,24H2,(H,26,28,29)
InChIKey
RMLHAPHCRDKBTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
16
H-bond acceptors
10
H-bond donors
3
Molar refractivity
123.93
TPSA
158.52
LogP / Solubility
WLOGP
-0.48
MLOGP
-0.38
XLogP3
-0.7
Consensus LogP
-0.52
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.06
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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