CAS RN: 2172624-67-6
Derrisisoflavone J
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.20260620 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2172624-67-6
- Purity/Analytical Methods: >99.0%
2172624-67-6 / 5,7-dihydroxy-6-(2-hydroxyethyl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Basic Information
CAS
2172624-67-6
Multi CAS
No
Molecular Formula
C22H22O6
Molecular Weight
382.400000
Exact Mass
382.141638
SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)CCO)O)O)C
InChI
InChI=1S/C22H22O6/c1-12(2)3-4-14-9-13(5-6-17(14)24)16-11-28-19-10-18(25)15(7-8-23)21(26)20(19)22(16)27/h3,5-6,9-11,23-26H,4,7-8H2,1-2H3
InChIKey
GZPWOHBMFJTLMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
106.84
TPSA
111.13
LogP / Solubility
WLOGP
3.62
MLOGP
3.21
XLogP3
4.2
Consensus LogP
3.68
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.75
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)
-2.48
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
2.5
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