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CAS RN: 351329-64-1
6-BROMO-2-(3-METHOXYPHENYL)QUINOLINE-4-CARBOXYLIC ACID
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- Product code: starshine_CAS351329-64-1
- Purity/Analytical Methods: >99.0%
351329-64-1 / 6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
Basic Information
CAS
351329-64-1
Multi CAS
No
Molecular Formula
BC17H12O3Rn
Molecular Weight
358.200000
Exact Mass
357.000060
InChI
InChI=1S/C17H12BrNO3/c1-22-12-4-2-3-10(7-12)16-9-14(17(20)21)13-8-11(18)5-6-15(13)19-16/h2-9H,1H3,(H,20,21)
InChIKey
OSGMFZLPSOECIH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
88.39
TPSA
59.42
LogP / Solubility
WLOGP
4.37
MLOGP
3.87
XLogP3
4
Consensus LogP
4.08
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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