![CAS 156755-35-0 3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)benzoic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/156755-35-0.gif)
CAS RN: 156755-35-0
3-[(1R)-3-[Bis(1-methylethyl)amino]-1-phenylpropyl]-4-(phenylmethoxy)benzoic acid methyl ester
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.20250519 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS156755-35-0
- Purity/Analytical Methods: >99.0%
156755-35-0 / methyl 3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxybenzoate
Basic Information
CAS
156755-35-0
Multi CAS
No
Molecular Formula
C30H37NO3
Molecular Weight
459.600000
Exact Mass
459.277344
SMILES
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)C(=O)OC)OCC3=CC=CC=C3)C(C)C
InChI
InChI=1S/C30H37NO3/c1-22(2)31(23(3)4)19-18-27(25-14-10-7-11-15-25)28-20-26(30(32)33-5)16-17-29(28)34-21-24-12-8-6-9-13-24/h6-17,20,22-23,27H,18-19,21H2,1-5H3/t27-/m1/s1
InChIKey
YRJYQILAWNHFTB-HHHXNRCGSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
11
H-bond acceptors
4
Molar refractivity
138.44
TPSA
38.77
LogP / Solubility
WLOGP
6.69
MLOGP
5.92
XLogP3
6.9
Consensus LogP
6.5
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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