CAS RN: 75541-83-2
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS75541-83-2
- Purity/Analytical Methods: >99.0%
75541-83-2 / methyl 2-[(4-fluorobenzoyl)amino]benzoate
Basic Information
CAS
75541-83-2
Multi CAS
No
Molecular Formula
C15FH12NO3
Molecular Weight
273.260000
Exact Mass
273.080121
InChI
InChI=1S/C15H12FNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)
InChIKey
KIAPWMKFHIKQOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.13
TPSA
55.4
LogP / Solubility
WLOGP
2.86
MLOGP
2.53
XLogP3
3.4
Consensus LogP
2.93
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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