CAS RN: 99217-68-2
broussochalcone A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260603 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS99217-68-2
- Purity/Analytical Methods: >99.0%
99217-68-2 / (E)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
Basic Information
CAS
99217-68-2
Multi CAS
No
Molecular Formula
C20H20O5
Molecular Weight
340.400000
Exact Mass
340.131074
InChI
InChI=1S/C20H20O5/c1-12(2)3-6-14-10-15(19(24)11-18(14)23)16(21)7-4-13-5-8-17(22)20(25)9-13/h3-5,7-11,22-25H,6H2,1-2H3/b7-4+
InChIKey
FEALTYYKRMRXTG-QPJJXVBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
96.04
TPSA
97.99
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
4.7
Consensus LogP
4.02
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
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
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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