CAS RN: 1234331-56-6
3-(Chloromethyl)-2-cyclopropyl-4-(4′-fluorophenyl) quinoline
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1234331-56-6
- Purity/Analytical Methods: >99.0%
1234331-56-6 / 3-(chloromethyl)-2-cyclopropyl-4-(4-fluorophenyl)quinoline
Basic Information
CAS
1234331-56-6
Multi CAS
No
Molecular Formula
C19H15ClFN
Molecular Weight
311.800000
Exact Mass
311.087705
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2CCl)C4=CC=C(C=C4)F
InChI
InChI=1S/C19H15ClFN/c20-11-16-18(12-7-9-14(21)10-8-12)15-3-1-2-4-17(15)22-19(16)13-5-6-13/h1-4,7-10,13H,5-6,11H2
InChIKey
WVNZAEVTXOZSOP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
88.67
TPSA
12.89
LogP / Solubility
WLOGP
5.66
MLOGP
4.99
XLogP3
4.9
Consensus LogP
5.18
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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