CAS RN: 4176-97-0
Deoxyandrographolide, Analytical reference
Product Availability
Choose a grade to view its available package options.
5 package records1 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260206 | 20mg | In stock | Shanghai | Inquiry |
- Product code: LIND889689
4176-97-0 / 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Basic Information
CAS
4176-97-0
Multi CAS
Yes
Molecular Formula
C20H30O4
Molecular Weight
334.400000
Exact Mass
334.214409
InChI
InChI=1S/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h9,15-17,21-22H,1,4-8,10-12H2,2-3H3/t15-,16+,17-,19+,20+/m1/s1
InChIKey
GVRNTWSGBWPJGS-YSDSKTICSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.17
TPSA
66.76
LogP / Solubility
WLOGP
2.99
MLOGP
2.65
XLogP3
3.4
Consensus LogP
3.01
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5
