CAS RN: 158089-95-3
S-2474
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.20250704 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS158089-95-3
- Purity/Analytical Methods: >99.0%
158089-95-3 / 2,6-ditert-butyl-4-[(2-ethyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
Basic Information
CAS
158089-95-3
Multi CAS
No
Molecular Formula
C20H31NO3S
Molecular Weight
365.500000
Exact Mass
365.202465
SMILES
CCN1CCC(=CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)S1(=O)=O
InChI
InChI=1S/C20H31NO3S/c1-8-21-10-9-15(25(21,23)24)11-14-12-16(19(2,3)4)18(22)17(13-14)20(5,6)7/h11-13,22H,8-10H2,1-7H3/b15-11+
InChIKey
HFWZBWTWCKQUCB-RVDMUPIBSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.27
TPSA
57.61
LogP / Solubility
WLOGP
4.38
MLOGP
3.88
XLogP3
4.9
Consensus LogP
4.39
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.91
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
PU139
- CAS RN: 158093-65-3
- Product Code: starshine_CAS158093-65-3
- Purity/Analytical method: >99.0%
-
D-Ribofuranose, 5-deoxy-2,3-O-(1-methylethylidene)-
- CAS RN: 158112-53-9
- Product Code: starshine_CAS158112-53-9
- Purity/Analytical method: >99.0%
-
-
3-Pyridinecarbonitrile,6-amino-1,4-dihydro-2-methyl-4-oxo-(9CI)
- CAS RN: 158146-09-9
- Product Code: SSC-066696
-
-
ethyl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
- CAS RN: 158154-63-3
- Product Code: SSC-066698
