![CAS 162358-09-0 N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/162358-09-0.gif)
CAS RN: 162358-09-0
N-[1,1-Bis[(acetyloxy)methyl]-3-(4-octylphenyl)propyl]acetamide
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS162358-09-0
- Purity/Analytical Methods: >99.0%
162358-09-0 / [2-acetamido-2-(acetyloxymethyl)-4-(4-octylphenyl)butyl] acetate
Basic Information
CAS
162358-09-0
Multi CAS
No
Molecular Formula
C25H39NO5
Molecular Weight
433.600000
Exact Mass
433.282823
SMILES
CCCCCCCCC1=CC=C(C=C1)CCC(COC(=O)C)(COC(=O)C)NC(=O)C
InChI
InChI=1S/C25H39NO5/c1-5-6-7-8-9-10-11-23-12-14-24(15-13-23)16-17-25(26-20(2)27,18-30-21(3)28)19-31-22(4)29/h12-15H,5-11,16-19H2,1-4H3,(H,26,27)
InChIKey
GNDIBYIKXCMJGO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.64
Rotatable bonds
15
H-bond acceptors
5
H-bond donors
1
Molar refractivity
121.66
TPSA
81.7
LogP / Solubility
WLOGP
4.52
MLOGP
4.01
XLogP3
5.6
Consensus LogP
4.71
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.15
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
2.5
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