CAS RN: 1800507-93-0
(4E)-TCO-PEG3-amine
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1800507-93-0
- Purity/Analytical Methods: >99.0%
1800507-93-0 / [(4Z)-cyclooct-4-en-1-yl] N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
1800507-93-0
Multi CAS
No
Molecular Formula
C17H32N2O5
Molecular Weight
344.400000
Exact Mass
344.231122
SMILES
C1C/C=C\CCC(C1)OC(=O)NCCOCCOCCOCCN
InChI
InChI=1S/C17H32N2O5/c18-8-10-21-12-14-23-15-13-22-11-9-19-17(20)24-16-6-4-2-1-3-5-7-16/h1-2,16H,3-15,18H2,(H,19,20)/b2-1-
InChIKey
AFIOVAPNQNBQKL-UPHRSURJSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.82
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
2
Molar refractivity
92.01
TPSA
92.04
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
0.9
Consensus LogP
1.31
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.68
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)
-3.68
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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