CAS RN: 27041-98-1
LIGNAN J1(P)
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.20250612 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS27041-98-1
- Purity/Analytical Methods: >99.0%
27041-98-1 / 9-(1,3-benzodioxol-5-yl)-5-methoxy-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
Basic Information
CAS
27041-98-1
Multi CAS
No
Molecular Formula
C21H14O7
Molecular Weight
378.300000
Exact Mass
378.073953
SMILES
COC1=C2C(=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6)COC2=O
InChI
InChI=1S/C21H14O7/c1-23-20-12-6-17-16(27-9-28-17)5-11(12)18(13-7-24-21(22)19(13)20)10-2-3-14-15(4-10)26-8-25-14/h2-6H,7-9H2,1H3
InChIKey
WOELDRZIQLRDQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
97.3
TPSA
72.45
LogP / Solubility
WLOGP
3.64
MLOGP
3.23
XLogP3
3.8
Consensus LogP
3.56
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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
Yes
Log Kp (skin permeation)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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