CAS RN: 483-17-0
cephaeline
Product Availability
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6 package records4 with current stock1 grade group
- Product code: starshine_CAS483-17-0
- Purity/Analytical Methods: >99.0%
483-17-0 / 1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
Basic Information
CAS
483-17-0
Multi CAS
Yes
Molecular Formula
C28H38N2O4
Molecular Weight
466.600000
Exact Mass
466.283158
InChI
InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3
InChIKey
DTGZHCFJNDAHEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
133.18
TPSA
63.19
LogP / Solubility
WLOGP
4.64
MLOGP
4.12
XLogP3
4.4
Consensus LogP
4.39
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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