![CAS 1236255-46-1 8-Cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12555163.gif)
CAS RN: 1236255-46-1
8-Cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
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.20250522 | 500mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1236255-46-1
- Purity/Analytical Methods: >99.0%
1236255-46-1 / 8-cyano-8-phenyl-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
Basic Information
CAS
1236255-46-1
Multi CAS
No
Molecular Formula
C16H18N2O2S
Molecular Weight
302.400000
Exact Mass
302.108899
SMILES
C1CC2(CCC1(C#N)C3=CC=CC=C3)NC(CS2)C(=O)O
InChI
InChI=1S/C16H18N2O2S/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)18-13(10-21-16)14(19)20/h1-5,13,18H,6-10H2,(H,19,20)
InChIKey
XQDKVOAYAUWBNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.95
TPSA
73.12
LogP / Solubility
WLOGP
2.51
MLOGP
2.22
Consensus LogP
1.58
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4
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