CAS RN: 5890-18-6
LAUROLITSINE
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS5890-18-6
- Purity/Analytical Methods: >99.0%
5890-18-6 / (6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
Basic Information
CAS
5890-18-6
Multi CAS
Yes
Molecular Formula
C18H19NO4
Molecular Weight
313.300000
Exact Mass
313.131408
InChI
InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
InChIKey
KYVJVURXKAZJRK-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
86.46
TPSA
70.95
LogP / Solubility
WLOGP
2.52
MLOGP
2.24
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-2.84
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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