CAS RN: 1566-81-0
NS1652
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS1566-81-0
- Purity/Analytical Methods: >99.0%
1566-81-0 / 2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
Basic Information
CAS
1566-81-0
Multi CAS
No
Molecular Formula
C15H11F3N2O3
Molecular Weight
324.250000
Exact Mass
324.072177
SMILES
C1=CC=C(C(=C1)C(=O)O)NC(=O)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C15H11F3N2O3/c16-15(17,18)9-4-3-5-10(8-9)19-14(23)20-12-7-2-1-6-11(12)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)
InChIKey
CTNQAPPDQTYTHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
3
Molar refractivity
77.49
TPSA
78.43
LogP / Solubility
WLOGP
4.05
MLOGP
3.58
XLogP3
4.2
Consensus LogP
3.94
Log S (ESOL)
-4.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82
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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