CAS RN: 150853-98-8
uralenol-3-methylether
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260212 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS150853-98-8
- Purity/Analytical Methods: >99.0%
150853-98-8 / 2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3-methoxychromen-4-one
Basic Information
CAS
150853-98-8
Multi CAS
No
Molecular Formula
C21H20O7
Molecular Weight
384.400000
Exact Mass
384.120903
SMILES
CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)O)O)C
InChI
InChI=1S/C21H20O7/c1-10(2)4-5-11-6-12(7-15(24)18(11)25)20-21(27-3)19(26)17-14(23)8-13(22)9-16(17)28-20/h4,6-9,22-25H,5H2,1-3H3
InChIKey
VCKYLOIMXUHPDA-UHFFFAOYSA-N
Physical Properties
Melting Point
104 - 109 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
104.27
TPSA
120.36
LogP / Solubility
WLOGP
3.8
MLOGP
3.37
XLogP3
4.4
Consensus LogP
3.86
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
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)
-2.37
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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