CAS RN: 1449768-48-2
SLP7111228 (hydrochloride)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250925 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1449768-48-2
- Purity/Analytical Methods: >99.0%
1449768-48-2 / (2S)-2-[[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboximidamide;hydrochloride
Basic Information
CAS
1449768-48-2
Multi CAS
No
Molecular Formula
C22H34ClN5O
Molecular Weight
420.000000
Exact Mass
419.245188
SMILES
CCCCCCCCC1=CC=C(C=C1)C2=NOC(=N2)C[C@@H]3CCCN3C(=N)N.Cl
InChI
InChI=1S/C22H33N5O.ClH/c1-2-3-4-5-6-7-9-17-11-13-18(14-12-17)21-25-20(28-26-21)16-19-10-8-15-27(19)22(23)24;/h11-14,19H,2-10,15-16H2,1H3,(H3,23,24);1H/t19-;/m0./s1
InChIKey
REAGUXWEQBFUPB-FYZYNONXSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.41
TPSA
92.03
LogP / Solubility
WLOGP
4.96
MLOGP
4.39
XLogP3
4.96
Consensus LogP
4.77
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.71
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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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