CAS RN: 162853-41-0
METHYL 7-PHENYLCARBAMOYLHEPTANATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS162853-41-0
- Purity/Analytical Methods: >99.0%
162853-41-0 / methyl 8-anilino-8-oxooctanoate
Basic Information
CAS
162853-41-0
Multi CAS
No
Molecular Formula
C15H21NO3
Molecular Weight
263.330000
Exact Mass
263.152144
SMILES
COC(=O)CCCCCCC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C15H21NO3/c1-19-15(18)12-8-3-2-7-11-14(17)16-13-9-5-4-6-10-13/h4-6,9-10H,2-3,7-8,11-12H2,1H3,(H,16,17)
InChIKey
UKIMVQKYXFBPCC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.79
TPSA
55.4
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
2.9
Consensus LogP
2.94
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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