CAS RN: 168180-12-9
Phyllanthurinolactone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250626 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS168180-12-9
- Purity/Analytical Methods: >99.0%
168180-12-9 / (6S,7aR)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,7a-dihydro-6H-1-benzofuran-2-one
Basic Information
CAS
168180-12-9
Multi CAS
No
Molecular Formula
C14H18O8
Molecular Weight
314.290000
Exact Mass
314.100168
SMILES
C1[C@@H](C=CC2=CC(=O)O[C@@H]21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C14H18O8/c15-5-9-11(17)12(18)13(19)14(22-9)20-7-2-1-6-3-10(16)21-8(6)4-7/h1-3,7-9,11-15,17-19H,4-5H2/t7-,8-,9-,11-,12+,13-,14-/m1/s1
InChIKey
NTDAFPROCLCPBL-ALLBUJQBSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
70.36
TPSA
125.68
LogP / Solubility
WLOGP
-2.02
MLOGP
-1.76
XLogP3
-1.7
Consensus LogP
-1.83
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.39
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
6
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