![CAS 16176-68-4 2,3,10-Trimethoxy-5,6-dihydrodibenzo[a,g]quinolizinium-9-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16176-68-4.gif)
CAS RN: 16176-68-4
2,3,10-Trimethoxy-5,6-dihydrodibenzo[a,g]quinolizinium-9-ol
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- Product code: starshine_CAS16176-68-4
- Purity/Analytical Methods: >99.0%
16176-68-4 / 2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
Basic Information
CAS
16176-68-4
Multi CAS
No
Molecular Formula
C20H20NO4+
Molecular Weight
338.400000
Exact Mass
338.139233
SMILES
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)O
InChI
InChI=1S/C20H19NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,8-11H,6-7H2,1-3H3/p+1
InChIKey
QBUIDYLGKMWNEA-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.6
TPSA
51.8
LogP / Solubility
WLOGP
3.08
MLOGP
2.73
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
