CAS RN: 6681-18-1
Nsc150443
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS6681-18-1
- Purity/Analytical Methods: >99.0%
6681-18-1 / (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol chloride
Basic Information
CAS
6681-18-1
Multi CAS
Yes
Molecular Formula
C20H24CLNO4
Molecular Weight
377.900000
Exact Mass
377.139386
InChI
InChI=1S/C20H23NO4.ClH/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18;/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23);1H/t13-;/m0./s1
InChIKey
STVJLBTYWBXDBP-ZOWNYOTGSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
95.44
TPSA
58.92
LogP / Solubility
WLOGP
0.02
MLOGP
0.04
XLogP3
0.02
Consensus LogP
0.03
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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