CAS RN: 1617-49-8
3,7,8-tri-O-methylellagic acid
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1617-49-8
- Purity/Analytical Methods: >99.0%
1617-49-8 / 6-hydroxy-7,13,14-trimethoxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione
Basic Information
CAS
1617-49-8
Multi CAS
No
Molecular Formula
C17H12O8
Molecular Weight
344.300000
Exact Mass
344.053217
SMILES
COC1=C(C2=C3C(=C1)C(=O)OC4=C3C(=CC(=C4OC)O)C(=O)O2)OC
InChI
InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3
InChIKey
LXEQIOGTMDLLEC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
1
Molar refractivity
88.54
TPSA
108.34
LogP / Solubility
WLOGP
2.22
MLOGP
1.97
XLogP3
2.1
Consensus LogP
2.1
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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
No
Log Kp (skin permeation)
-3.24
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
3
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