CAS RN: 476-32-4
CHELIDONINE
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS476-32-4
- Purity/Analytical Methods: >99.0%
476-32-4 / 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
Basic Information
CAS
476-32-4
Multi CAS
Yes
Molecular Formula
C20H19NO5
Molecular Weight
353.400000
Exact Mass
353.126323
InChI
InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3
InChIKey
GHKISGDRQRSCII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
91.79
TPSA
60.39
LogP / Solubility
WLOGP
2.33
MLOGP
2.07
XLogP3
2.2
Consensus LogP
2.2
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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![CAS 477-33-8 3-Methyl-2-butenoic acid (9R,10R)-10-acetoxy-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b’]dipyran-9-yl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/477-33-8.gif)
