Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 100g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
84650-60-2 / [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
84650-60-2
Multi CAS
Yes
Molecular Formula
C22H18O11
Molecular Weight
458.400000
Exact Mass
458.084911
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2
InChIKey
WMBWREPUVVBILR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
8
Molar refractivity
108.92
TPSA
197.37
LogP / Solubility
WLOGP
2.23
MLOGP
2
XLogP3
1.2
Consensus LogP
1.81
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
