CAS RN: 1620582-23-1
LEI-106
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251006 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1620582-23-1
- Purity/Analytical Methods: >99.0%
1620582-23-1 / 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
Basic Information
CAS
1620582-23-1
Multi CAS
No
Molecular Formula
C26H27NO6S
Molecular Weight
481.600000
Exact Mass
481.155909
SMILES
CC1(CCC2=C(O1)C=CC(=C2)S(=O)(=O)N(CC3=CC=C(C=C3)OC4=CC=CC=C4)CC(=O)O)C
InChI
InChI=1S/C26H27NO6S/c1-26(2)15-14-20-16-23(12-13-24(20)33-26)34(30,31)27(18-25(28)29)17-19-8-10-22(11-9-19)32-21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,29)
InChIKey
FOEGBOXMDBPYEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.27
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
127.66
TPSA
93.14
LogP / Solubility
WLOGP
4.86
MLOGP
4.31
XLogP3
4.7
Consensus LogP
4.62
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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