![CAS 133012-00-7 Cycloheptaneacetamide, N-(methylsulfonyl)-α-[4-(2-quinolinylmethoxy)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/133012-00-7.gif)
CAS RN: 133012-00-7
Cycloheptaneacetamide, N-(methylsulfonyl)-α-[4-(2-quinolinylmethoxy)phenyl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS133012-00-7
- Purity/Analytical Methods: >99.0%
133012-00-7 / 2-cycloheptyl-N-methylsulfonyl-2-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
Basic Information
CAS
133012-00-7
Multi CAS
No
Molecular Formula
C26H30N2O4S
Molecular Weight
466.600000
Exact Mass
466.192629
SMILES
CS(=O)(=O)NC(=O)C(C1CCCCCC1)C2=CC=C(C=C2)OCC3=NC4=CC=CC=C4C=C3
InChI
InChI=1S/C26H30N2O4S/c1-33(30,31)28-26(29)25(20-9-4-2-3-5-10-20)21-13-16-23(17-14-21)32-18-22-15-12-19-8-6-7-11-24(19)27-22/h6-8,11-17,20,25H,2-5,9-10,18H2,1H3,(H,28,29)
InChIKey
YAWBFCPZMALJCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.38
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
129.44
TPSA
85.36
LogP / Solubility
WLOGP
4.94
MLOGP
4.38
XLogP3
5.8
Consensus LogP
5.04
Log S (ESOL)
-5.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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