CAS RN: 80489-90-3
Benzoic acid, 2-hydroxy-4-Methoxy-3-(3-Methyl-2-butenyl)-6-(2-phenylethyl)-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250306 | 500μg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS80489-90-3
- Purity/Analytical Methods: >99.0%
80489-90-3 / 2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid
Basic Information
CAS
80489-90-3
Multi CAS
No
Molecular Formula
C21H24O4
Molecular Weight
340.400000
Exact Mass
340.167459
InChI
InChI=1S/C21H24O4/c1-14(2)9-12-17-18(25-3)13-16(19(20(17)22)21(23)24)11-10-15-7-5-4-6-8-15/h4-9,13,22H,10-12H2,1-3H3,(H,23,24)
InChIKey
CTNFTPUIYFUXBE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
2
Molar refractivity
98.6
TPSA
66.76
LogP / Solubility
WLOGP
4.39
MLOGP
3.88
XLogP3
5.8
Consensus LogP
4.69
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
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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