CAS RN: 21764-09-0
EUPATORIN-5-METHYL ETHER
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS21764-09-0
- Purity/Analytical Methods: >99.0%
21764-09-0 / 2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
Basic Information
CAS
21764-09-0
Multi CAS
No
Molecular Formula
C19H18O7
Molecular Weight
358.300000
Exact Mass
358.105253
SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O
InChI
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
InChIKey
LYLDPYNWDVVPIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.79
TPSA
87.36
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.25
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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