CAS RN: 49686-57-9
Drupacine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260117 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS49686-57-9
- Purity/Analytical Methods: >99.0%
49686-57-9 / 13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
Basic Information
CAS
49686-57-9
Multi CAS
Yes
Molecular Formula
C18H21NO5
Molecular Weight
331.400000
Exact Mass
331.141973
InChI
InChI=1S/C18H21NO5/c1-21-18-8-17-3-2-4-19(17)7-14(24-18)10-5-12-13(23-9-22-12)6-11(10)15(17)16(18)20/h5-6,14-16,20H,2-4,7-9H2,1H3/t14-,15+,16-,17-,18+/m0/s1
InChIKey
KYTDBKDWDOVRLJ-FLXSYLCISA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
83.03
TPSA
60.39
LogP / Solubility
WLOGP
1.53
MLOGP
1.36
XLogP3
0.8
Consensus LogP
1.23
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
10
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