CAS RN: 1306763-54-1
methyl 3-cyano-5-(trifluoromethoxy)benzoate
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- Product code: starshine_CAS1306763-54-1
- Purity/Analytical Methods: >99.0%
1306763-54-1 / methyl 3-cyano-5-(trifluoromethoxy)benzoate
Basic Information
CAS
1306763-54-1
Multi CAS
No
Molecular Formula
C10H6F3NO3
Molecular Weight
245.150000
Exact Mass
245.029978
SMILES
COC(=O)C1=CC(=CC(=C1)C#N)OC(F)(F)F
InChI
InChI=1S/C10H6F3NO3/c1-16-9(15)7-2-6(5-14)3-8(4-7)17-10(11,12)13/h2-4H,1H3
InChIKey
VZIVNYYTGNAFEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.18
TPSA
59.32
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.7
Consensus LogP
2.31
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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