CAS RN: 85022-66-8
Dihydroechinofuran
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS85022-66-8
- Purity/Analytical Methods: >99.0%
85022-66-8 / [1-[5-(2,5-dihydroxyphenyl)furan-3-yl]-4-methylpent-3-enyl] acetate
Basic Information
CAS
85022-66-8
Multi CAS
Yes
Molecular Formula
C18H20O5
Molecular Weight
316.300000
Exact Mass
316.131074
InChI
InChI=1S/C18H20O5/c1-11(2)4-7-17(23-12(3)19)13-8-18(22-10-13)15-9-14(20)5-6-16(15)21/h4-6,8-10,17,20-21H,7H2,1-3H3
InChIKey
IMZVJDUASUPZQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.03
TPSA
79.9
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
3.6
Consensus LogP
3.91
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble
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)
-1.58
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
3
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