CAS RN: 2280796-90-7
Real Thiol
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.20250506 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2280796-90-7
- Purity/Analytical Methods: >99.0%
2280796-90-7 / 2-[[(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyanoprop-2-enoyl]-(carboxymethyl)amino]acetic acid
Basic Information
CAS
2280796-90-7
Multi CAS
No
Molecular Formula
C20H17N3O7
Molecular Weight
411.400000
Exact Mass
411.106650
SMILES
C1CN(C1)C2=CC3=C(C=C2)C=C(C(=O)O3)/C=C(\C#N)/C(=O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C20H17N3O7/c21-9-14(19(28)23(10-17(24)25)11-18(26)27)7-13-6-12-2-3-15(22-4-1-5-22)8-16(12)30-20(13)29/h2-3,6-8H,1,4-5,10-11H2,(H,24,25)(H,26,27)/b14-7+
InChIKey
VNKDTNMOOIIYSL-VGOFMYFVSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
104.76
TPSA
152.15
LogP / Solubility
WLOGP
0.91
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.98
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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