CAS RN: 194805-07-7
7-Bromo-1-Cyclopropyl-8-(Difluoromethoxy)-1,4-Dihydro-4-Oxo-3-Quinolinecarboxylic Acid Ethyl Ester
Product Availability
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3 package records3 with current stock1 grade group
- Product code: LINB887653
194805-07-7 / ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate
Basic Information
CAS
194805-07-7
Multi CAS
No
Molecular Formula
C16H14BrF2NO4
Molecular Weight
402.190000
Exact Mass
401.007430
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2OC(F)F)Br)C3CC3
InChI
InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3
InChIKey
ZVUUANRFLJIZGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
86.77
TPSA
57.53
LogP / Solubility
WLOGP
3.88
MLOGP
3.44
XLogP3
4.3
Consensus LogP
3.87
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble
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)
-2.42
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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