CAS RN: 181885-68-7
LDS751
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- Product code: starshine_CAS181885-68-7
- Purity/Analytical Methods: >99.0%
181885-68-7 / 2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1-ethyl-N,N-dimethylquinolin-1-ium-6-amine perchlorate
Basic Information
CAS
181885-68-7
Multi CAS
No
Molecular Formula
C25H30ClN3O4
Molecular Weight
472.000000
Exact Mass
471.192484
SMILES
CC[N+]1=C(C=CC2=C1C=CC(=C2)N(C)C)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O
InChI
InChI=1S/C25H30N3.ClHO4/c1-6-28-23(16-13-21-19-24(27(4)5)17-18-25(21)28)10-8-7-9-20-11-14-22(15-12-20)26(2)3;2-1(3,4)5/h7-19H,6H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
FGBAVQUHSKYMTC-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
122.98
TPSA
102.6
LogP / Solubility
WLOGP
0.25
MLOGP
0.25
XLogP3
0.25
Consensus LogP
0.25
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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