CAS RN: 646995-35-9
BAY 58-2667 hydrochloride
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.20251013 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS646995-35-9
- Purity/Analytical Methods: >99.0%
646995-35-9 / 4-[[4-carboxybutyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
Basic Information
CAS
646995-35-9
Multi CAS
Yes
Molecular Formula
C36H40CLNO5
Molecular Weight
602.200000
Exact Mass
601.259501
InChI
InChI=1S/C36H39NO5.ClH/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28;/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41);1H
InChIKey
LLHMBJOVHATVSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
24
Fraction Csp3
0.28
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
172.18
TPSA
87.07
LogP / Solubility
WLOGP
7.47
MLOGP
6.62
XLogP3
7.47
Consensus LogP
7.19
Log S (ESOL)
-7.57
Class (ESOL)
Insoluble
Log S (Ali)
-9.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.81
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.09
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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