CAS RN: 103001-05-4
Dehydroheliobuphthalmin
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250422 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS103001-05-4
- Purity/Analytical Methods: >99.0%
103001-05-4 / dimethyl (3E)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate
Dehydroheliobuphthalmin | (7E)-7,8-Dehydroheliobuphthalmin | dimethyl (3E)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate
Basic Information
CAS
103001-05-4
Multi CAS
Yes
Molecular Formula
C22H20O8
Molecular Weight
412.400000
Exact Mass
412.115818
SMILES
COC(=O)C(CC1=CC2=C(C=C1)OCO2)/C(=C\C3=CC4=C(C=C3)OCO4)/C(=O)OC
InChI
InChI=1S/C22H20O8/c1-25-21(23)15(7-13-3-5-17-19(9-13)29-11-27-17)16(22(24)26-2)8-14-4-6-18-20(10-14)30-12-28-18/h3-7,9-10,16H,8,11-12H2,1-2H3/b15-7+
InChIKey
MHPJAZYITXHVOI-VIZOYTHASA-N
Synonyms
Dehydroheliobuphthalmin
(7E)-7,8-Dehydroheliobuphthalmin
dimethyl (3E)-2-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)butanedioate
Butanedioic acid, (1,3-benzodioxol-5-ylmethyl)(1,3-benzodioxol-5-ylmethylene)-, dimethyl ester, (E)-
orb1682802
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
104.33
TPSA
89.52
LogP / Solubility
WLOGP
2.73
MLOGP
2.43
XLogP3
3.6
Consensus LogP
2.92
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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