CAS RN: 229961-45-9
AGN 194310
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.20260520 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS229961-45-9
- Purity/Analytical Methods: >99.0%
229961-45-9 / 4-[2-[4-(4-ethylphenyl)-2,2-dimethylthiochromen-6-yl]ethynyl]benzoic acid
Basic Information
CAS
229961-45-9
Multi CAS
No
Molecular Formula
C28H24O2S
Molecular Weight
424.600000
Exact Mass
424.149701
SMILES
CCC1=CC=C(C=C1)C2=CC(SC3=C2C=C(C=C3)C#CC4=CC=C(C=C4)C(=O)O)(C)C
InChI
InChI=1S/C28H24O2S/c1-4-19-7-12-22(13-8-19)25-18-28(2,3)31-26-16-11-21(17-24(25)26)6-5-20-9-14-23(15-10-20)27(29)30/h7-18H,4H2,1-3H3,(H,29,30)
InChIKey
LHUPKWKWYWOMSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
128.66
TPSA
37.3
LogP / Solubility
WLOGP
6.66
MLOGP
5.89
XLogP3
6.9
Consensus LogP
6.48
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
