CAS RN: 72804-93-4
8-ETHYL-2-METHYLQUINOLINE
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS72804-93-4
- Purity/Analytical Methods: >99.0%
72804-93-4 / 8-ethyl-2-methylquinoline
Basic Information
CAS
72804-93-4
Multi CAS
No
Molecular Formula
C12H13N
Molecular Weight
171.240000
Exact Mass
171.104799
InChI
InChI=1S/C12H13N/c1-3-10-5-4-6-11-8-7-9(2)13-12(10)11/h4-8H,3H2,1-2H3
InChIKey
ZPVSAUSAHRIAQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
55.86
TPSA
12.89
LogP / Solubility
WLOGP
3.11
MLOGP
2.73
XLogP3
3.3
Consensus LogP
3.05
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
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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