CAS RN: 2172624-68-7
Derrisisoflavone K
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.20260323 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2172624-68-7
- Purity/Analytical Methods: >99.0%
2172624-68-7 / 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxyethyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
Basic Information
CAS
2172624-68-7
Multi CAS
No
Molecular Formula
C22H22O6
Molecular Weight
382.400000
Exact Mass
382.141638
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC(=C(C=C3)O)CCO)O)C
InChI
InChI=1S/C22H22O6/c1-12(2)3-5-15-18(25)10-19-20(21(15)26)22(27)16(11-28-19)13-4-6-17(24)14(9-13)7-8-23/h3-4,6,9-11,23-26H,5,7-8H2,1-2H3
InChIKey
XCNINBCTOOSGSD-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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