CAS RN: 1897379-33-7
SLM6031434
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260216 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1897379-33-7
- Purity/Analytical Methods: >99.0%
1897379-33-7 / (2S)-2-[3-[4-octoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
Basic Information
CAS
1897379-33-7
Multi CAS
No
Molecular Formula
C22H30F3N5O2
Molecular Weight
453.500000
Exact Mass
453.235160
SMILES
CCCCCCCCOC1=C(C=C(C=C1)C2=NOC(=N2)[C@@H]3CCCN3C(=N)N)C(F)(F)F
InChI
InChI=1S/C22H30F3N5O2/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)/t17-/m0/s1
InChIKey
ACUOAECMLLBZNL-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
114.2
TPSA
101.26
LogP / Solubility
WLOGP
5.53
MLOGP
4.89
XLogP3
5.4
Consensus LogP
5.27
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.39
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)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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