CAS RN: 2046250-48-8
K67
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251005 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2046250-48-8
- Purity/Analytical Methods: >99.0%
2046250-48-8 / 4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]benzenesulfonamide
Basic Information
CAS
2046250-48-8
Multi CAS
No
Molecular Formula
C29H30N2O7S2
Molecular Weight
582.700000
Exact Mass
582.149444
SMILES
CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)NS(=O)(=O)C4=CC=C(C=C4)OCC)CC(=O)C
InChI
InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKey
VUIVGOOWLHGDPZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
2
Molar refractivity
155.17
TPSA
127.87
LogP / Solubility
WLOGP
5.37
MLOGP
4.77
XLogP3
4.5
Consensus LogP
4.88
Log S (ESOL)
-6.45
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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