CAS RN: 1291053-38-7
Evodosin A
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS1291053-38-7
- Purity/Analytical Methods: >99.0%
1291053-38-7 / 7-hydroxy-3-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one
Basic Information
CAS
1291053-38-7
Multi CAS
No
Molecular Formula
C14H16O6
Molecular Weight
280.270000
Exact Mass
280.094688
SMILES
CC(C)(C(C(C1=CC2=C(C=C(C=C2)O)OC1=O)O)O)O
InChI
InChI=1S/C14H16O6/c1-14(2,19)12(17)11(16)9-5-7-3-4-8(15)6-10(7)20-13(9)18/h3-6,11-12,15-17,19H,1-2H3
InChIKey
UWTSEUOPXSZNNG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
71.41
TPSA
111.13
LogP / Solubility
WLOGP
0.66
MLOGP
0.59
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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