CAS RN: 572-03-2
POMIFERIN
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250221 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS572-03-2
- Purity/Analytical Methods: >99.0%
572-03-2 / 3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
Basic Information
CAS
572-03-2
Multi CAS
Yes
Molecular Formula
C25H24O6
Molecular Weight
420.500000
Exact Mass
420.157288
InChI
InChI=1S/C25H24O6/c1-13(2)5-7-15-21(28)20-22(29)17(14-6-8-18(26)19(27)11-14)12-30-24(20)16-9-10-25(3,4)31-23(15)16/h5-6,8-12,26-28H,7H2,1-4H3
InChIKey
GHCZYXUOYFOXIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
119.79
TPSA
100.13
LogP / Solubility
WLOGP
5.27
MLOGP
4.66
XLogP3
5.5
Consensus LogP
5.14
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
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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