CAS RN: 1056451-44-5
2-(3,5-diMethylphenyl)quinoline
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- Product code: starshine_CAS1056451-44-5
- Purity/Analytical Methods: >99.0%
1056451-44-5 / 2-(3,5-dimethylphenyl)quinoline
N-(p-Tolyl)-1-naphthylamine | DTXSID70284552 | RefChem:828541
Basic Information
CAS
1056451-44-5
Multi CAS
Yes
Molecular Formula
C17H15N
Molecular Weight
233.310000
Exact Mass
233.120449
SMILES
CC1=CC(=CC(=C1)C2=NC3=CC=CC=C3C=C2)C
InChI
InChI=1S/C17H15N/c1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17/h3-11H,1-2H3
InChIKey
LLXSSVSSSWIZIF-UHFFFAOYSA-N
Synonyms
N-(p-Tolyl)-1-naphthylamine
DTXSID70284552
RefChem:828541
DTXCID90235703
678-537-0
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
76.65
TPSA
12.89
LogP / Solubility
WLOGP
4.52
MLOGP
3.98
XLogP3
4.6
Consensus LogP
4.37
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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