CAS RN: 1215197-37-7
(S)-6-(3-Cyclopentyl-2-(4-(trifluoroMethyl)-1H-iMidazol- 1-yl)propanaMido)nicotinic Acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1215197-37-7
- Purity/Analytical Methods: >99.0%
1215197-37-7 / 6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
Basic Information
CAS
1215197-37-7
Multi CAS
No
Molecular Formula
C18H19F3N4O3
Molecular Weight
396.400000
Exact Mass
396.140925
SMILES
C1CCC(C1)C[C@@H](C(=O)NC2=NC=C(C=C2)C(=O)O)N3C=C(N=C3)C(F)(F)F
InChI
InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1
InChIKey
GKMLFBRLRVQVJO-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
2
Molar refractivity
92.67
TPSA
97.11
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
3.3
Consensus LogP
3.46
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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