CAS RN: 54383-28-7
lirinidine
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- Product code: starshine_CAS54383-28-7
- Purity/Analytical Methods: >99.0%
54383-28-7 / (6aS)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Basic Information
CAS
54383-28-7
Multi CAS
Yes
Molecular Formula
C18H19NO2
Molecular Weight
281.300000
Exact Mass
281.141579
InChI
InChI=1S/C18H19NO2/c1-19-8-7-12-10-15(21-2)18(20)17-13-6-4-3-5-11(13)9-14(19)16(12)17/h3-6,10,14,20H,7-9H2,1-2H3/t14-/m0/s1
InChIKey
YXVXMURDCBMPRH-AWEZNQCLSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.87
TPSA
32.7
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
2.6
Consensus LogP
2.84
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
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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