CAS RN: 554-34-7
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-dione
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.20251110 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS554-34-7
- Purity/Analytical Methods: >99.0%
554-34-7 / 1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-dione
Basic Information
CAS
554-34-7
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
InChI
InChI=1S/C18H18O6/c1-21-13-7-5-11(9-15(13)23-3)17(19)18(20)12-6-8-14(22-2)16(10-12)24-4/h5-10H,1-4H3
InChIKey
GMPWPTYBCCEVKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
87.75
TPSA
71.06
LogP / Solubility
WLOGP
2.79
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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