![CAS 1897379-34-8 (2S)-2-[3-[4-(Octyloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyrrolidinecarboximidamide hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1897379-34-8.gif)
CAS RN: 1897379-34-8
(2S)-2-[3-[4-(Octyloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-pyrrolidinecarboximidamide hydrochloride
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS1897379-34-8
- Purity/Analytical Methods: >99.0%
1897379-34-8 / (2S)-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
Basic Information
CAS
1897379-34-8
Multi CAS
No
Molecular Formula
C22H31ClF3N5O2
Molecular Weight
490.000000
Exact Mass
489.211837
SMILES
CCCCCCCCOC1=C(C=C(C=C1)C2=NOC(=N2)[C@@H]3CCCN3C(=N)N)C(F)(F)F.Cl
InChI
InChI=1S/C22H30F3N5O2.ClH/c1-2-3-4-5-6-7-13-31-18-11-10-15(14-16(18)22(23,24)25)19-28-20(32-29-19)17-9-8-12-30(17)21(26)27;/h10-11,14,17H,2-9,12-13H2,1H3,(H3,26,27);1H/t17-;/m0./s1
InChIKey
YIGAQKBPLMSWOD-LMOVPXPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
121.45
TPSA
101.26
LogP / Solubility
WLOGP
5.95
MLOGP
5.27
XLogP3
5.95
Consensus LogP
5.72
Log S (ESOL)
-6.21
Class (ESOL)
Insoluble
Log S (Ali)
-7.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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