CAS RN: 144881-21-0
“4′,9,9′-Trihydroxy-3′-methoxy-3,7′-epoxy-4,8′-oxyneolignan”
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250418 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS144881-21-0
- Purity/Analytical Methods: >99.0%
144881-21-0 / 4-[(2S,3S)-2-(hydroxymethyl)-6-(3-hydroxypropyl)-2,3-dihydro-1,4-benzodioxin-3-yl]-2-methoxyphenol
Basic Information
CAS
144881-21-0
Multi CAS
No
Molecular Formula
C19H22O6
Molecular Weight
346.400000
Exact Mass
346.141638
SMILES
COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O
InChI
InChI=1S/C19H22O6/c1-23-16-10-13(5-6-14(16)22)19-18(11-21)24-15-7-4-12(3-2-8-20)9-17(15)25-19/h4-7,9-10,18-22H,2-3,8,11H2,1H3/t18-,19-/m0/s1
InChIKey
VSJGYMSTWHUFMX-OALUTQOASA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
91.38
TPSA
88.38
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.1
Consensus LogP
2.08
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
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)
-3.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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