CAS RN: 128397-41-1
Hydroprotopine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251229 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS128397-41-1
- Purity/Analytical Methods: >99.0%
128397-41-1 / 13-methyl-5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-ol
Basic Information
CAS
128397-41-1
Multi CAS
No
Molecular Formula
C20H20NO5+
Molecular Weight
354.400000
Exact Mass
354.134148
SMILES
C[N+]12CCC3=CC4=C(C=C3C1(CC5=C(C2)C6=C(C=C5)OCO6)O)OCO4
InChI
InChI=1S/C20H20NO5/c1-21-5-4-12-6-17-18(25-10-24-17)7-15(12)20(21,22)8-13-2-3-16-19(14(13)9-21)26-11-23-16/h2-3,6-7,22H,4-5,8-11H2,1H3/q+1
InChIKey
SZMZXQWCICMUFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.19
TPSA
57.15
LogP / Solubility
WLOGP
2.05
MLOGP
1.82
XLogP3
2.2
Consensus LogP
2.02
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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