CAS RN: 199329-67-4
4-METHYLUMBELLIFERYL-BETA-D-GLUCURONIDE TRIHYDRATE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250819 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS199329-67-4
- Purity/Analytical Methods: >99.0%
199329-67-4 / (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid;trihydrate
Basic Information
CAS
199329-67-4
Multi CAS
No
Molecular Formula
C16H22O12
Molecular Weight
406.340000
Exact Mass
406.111126
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O.O.O.O
InChI
InChI=1S/C16H16O9.3H2O/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22;;;/h2-5,11-14,16,18-20H,1H3,(H,21,22);3*1H2/t11-,12-,13+,14-,16+;;;/m0.../s1
InChIKey
AVICSHUHPWFQAR-ACCVXZKWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
4
Molar refractivity
93.01
TPSA
241.16
LogP / Solubility
WLOGP
-3.1
MLOGP
-2.7
XLogP3
-3.1
Consensus LogP
-2.97
Log S (ESOL)
-0.47
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.09
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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