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CAS RN: 100079-34-3
7-Hydroxy-2′,5,8-trimethoxyflavane
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS100079-34-3
- Purity/Analytical Methods: >99.0%
100079-34-3 / (2S)-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-2,3-dihydrochromen-4-one
4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-,(2S)-
Basic Information
CAS
100079-34-3
Multi CAS
Yes
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
SMILES
COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)OC)O)OC
InChI
InChI=1S/C18H18O6/c1-21-13-7-5-4-6-10(13)14-8-11(19)16-15(22-2)9-12(20)17(23-3)18(16)24-14/h4-7,9,14,20H,8H2,1-3H3/t14-/m0/s1
InChIKey
FEIYIVGWSITXPN-AWEZNQCLSA-N
Synonyms
4H-1-Benzopyran-4-one,2,3-dihydro-7-hydroxy-5,8-dimethoxy-2-(2-methoxyphenyl)-,(2S)-
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
86.52
TPSA
74.22
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2.5
Consensus LogP
2.8
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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