CAS RN: 13063-54-2
(R)-(+)-Corypalmine
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS13063-54-2
- Purity/Analytical Methods: >99.0%
13063-54-2 / 2,9,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
Basic Information
CAS
13063-54-2
Multi CAS
No
Molecular Formula
C20H23NO4
Molecular Weight
341.400000
Exact Mass
341.162708
SMILES
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)O)OC)C=C1)OC
InChI
InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3
InChIKey
BMCZTYDZHNTKPR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
94.76
TPSA
51.16
LogP / Solubility
WLOGP
3.07
MLOGP
2.72
XLogP3
2.9
Consensus LogP
2.9
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly 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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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