CAS RN: 2172624-66-5
Derrisisoflavone I
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.20260522 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS2172624-66-5
- Purity/Analytical Methods: >99.0%
2172624-66-5 / 3-(3,4-dihydroxyphenyl)-5-hydroxy-8-(2-methoxypropan-2-yl)-6-(3-methylbut-2-enyl)furo[2,3-h]chromen-4-one
Basic Information
CAS
2172624-66-5
Multi CAS
No
Molecular Formula
C26H26O7
Molecular Weight
450.500000
Exact Mass
450.167853
SMILES
CC(=CCC1=C(C2=C(C3=C1OC(=C3)C(C)(C)OC)OC=C(C2=O)C4=CC(=C(C=C4)O)O)O)C
InChI
InChI=1S/C26H26O7/c1-13(2)6-8-15-22(29)21-23(30)17(14-7-9-18(27)19(28)10-14)12-32-25(21)16-11-20(33-24(15)16)26(3,4)31-5/h6-7,9-12,27-29H,8H2,1-5H3
InChIKey
KPCKJJAGWJIIFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
19
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
125.86
TPSA
113.27
LogP / Solubility
WLOGP
5.71
MLOGP
5.06
XLogP3
5.3
Consensus LogP
5.36
Log S (ESOL)
-6.33
Class (ESOL)
Insoluble
Log S (Ali)
-7.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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