CAS RN: 188591-67-5
Traxoprodil mesylate
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.20250116 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS188591-67-5
- Purity/Analytical Methods: >99.0%
188591-67-5 / 1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol;methanesulfonic acid
Basic Information
CAS
188591-67-5
Multi CAS
No
Molecular Formula
C21H29NO6S
Molecular Weight
423.500000
Exact Mass
423.171559
SMILES
C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O.CS(=O)(=O)O
InChI
InChI=1S/C20H25NO3.CH4O3S/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17;1-5(2,3)4/h2-10,15,19,22-24H,11-14H2,1H3;1H3,(H,2,3,4)/t15-,19+;/m0./s1
InChIKey
OZBWUANKVIMZIA-WRRDZZDISA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
111.15
TPSA
118.3
LogP / Solubility
WLOGP
2.3
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Acute Toxic
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P391, P405, and P501
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![CAS 188624-94-4 TERT-BUTYL 7-AZABICYCLO[2.2.1]HEPTANE-7-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/188624-94-4.gif)
