![CAS 1803084-79-8 Benzoic acid, 2-ethoxy-4-[2-oxo-2-[[(1S)-2-phenyl-1-[2-(1-piperidinyl)phenyl]ethyl]amino]ethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1803084-79-8.gif)
CAS RN: 1803084-79-8
Benzoic acid, 2-ethoxy-4-[2-oxo-2-[[(1S)-2-phenyl-1-[2-(1-piperidinyl)phenyl]ethyl]amino]ethyl]-
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260403 | 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1803084-79-8
- Purity/Analytical Methods: >99.0%
1803084-79-8 / 2-ethoxy-4-[2-oxo-2-[[(1S)-2-phenyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoic acid
Basic Information
CAS
1803084-79-8
Multi CAS
No
Molecular Formula
C30H34N2O4
Molecular Weight
486.600000
Exact Mass
486.251858
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC2=CC=CC=C2)C3=CC=CC=C3N4CCCCC4)C(=O)O
InChI
InChI=1S/C30H34N2O4/c1-2-36-28-20-23(15-16-25(28)30(34)35)21-29(33)31-26(19-22-11-5-3-6-12-22)24-13-7-8-14-27(24)32-17-9-4-10-18-32/h3,5-8,11-16,20,26H,2,4,9-10,17-19,21H2,1H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKey
MHMMEOVDUOZDJA-SANMLTNESA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
141.81
TPSA
78.87
LogP / Solubility
WLOGP
5.42
MLOGP
4.8
XLogP3
5.5
Consensus LogP
5.24
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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