CAS RN: 58801-34-6
ETH 1001
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS58801-34-6
- Purity/Analytical Methods: >99.0%
58801-34-6 / ethyl 12-[[2-[3-[2-[(12-ethoxy-12-oxododecyl)-methylamino]-2-oxoethoxy]butan-2-yloxy]acetyl]-methylamino]dodecanoate
Basic Information
CAS
58801-34-6
Multi CAS
Yes
Molecular Formula
C38H72N2O8
Molecular Weight
685.000000
Exact Mass
684.528867
InChI
InChI=1S/C38H72N2O8/c1-7-45-37(43)27-23-19-15-11-9-13-17-21-25-29-39(5)35(41)31-47-33(3)34(4)48-32-36(42)40(6)30-26-22-18-14-10-12-16-20-24-28-38(44)46-8-2/h33-34H,7-32H2,1-6H3/t33-,34-/m1/s1
InChIKey
CJAONIOAQZUHPN-KKLWWLSJSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.89
Rotatable bonds
33
H-bond acceptors
8
Molar refractivity
191.71
TPSA
111.68
LogP / Solubility
WLOGP
7.64
MLOGP
6.78
XLogP3
8.9
Consensus LogP
7.77
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-10.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.42
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.47
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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