CAS RN: 1206464-65-4
4,4′-Dihydroxy-3,3′,9-triMethoxy-9,9′-epoxylignan
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1206464-65-4
- Purity/Analytical Methods: >99.0%
1206464-65-4 / 4-[[(3S,4S,5S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methoxyoxolan-3-yl]methyl]-2-methoxyphenol
4,4'-Dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan | 4-[[(3S,4S,5S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methoxyoxolan-3-yl]methyl]-2-methoxyphenol | 4,4'-Dihydroxy-3,3',9-Trimethoxy-9,9'epoxylignan
Basic Information
CAS
1206464-65-4
Multi CAS
Yes
Molecular Formula
C21H26O6
Molecular Weight
374.400000
Exact Mass
374.172939
SMILES
CO[C@@H]1[C@H]([C@@H](CO1)CC2=CC(=C(C=C2)O)OC)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H26O6/c1-24-19-10-13(4-6-17(19)22)8-15-12-27-21(26-3)16(15)9-14-5-7-18(23)20(11-14)25-2/h4-7,10-11,15-16,21-23H,8-9,12H2,1-3H3/t15-,16+,21+/m1/s1
InChIKey
ORNYSHCOXNAFIY-XFQAVAEZSA-N
Synonyms
4,4'-Dihydroxy-3,3',9-trimethoxy-9,9'-epoxylignan
4-[[(3S,4S,5S)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-methoxyoxolan-3-yl]methyl]-2-methoxyphenol
4,4'-Dihydroxy-3,3',9-Trimethoxy-9,9'epoxylignan
orb1683540
4,4/'-Dihydroxy-3,3/',9-trimethoxy-9,9/'-epoxylignan
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
100.45
TPSA
77.38
LogP / Solubility
WLOGP
3.14
MLOGP
2.78
XLogP3
3.5
Consensus LogP
3.14
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
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
Yes
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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