CAS RN: 1422365-93-2
IM156
Product Availability
Choose a grade to view its available package options.
12 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260622 | 25mg / 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1422365-93-2
- Purity/Analytical Methods: >99.0%
1422365-93-2 / N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
Basic Information
CAS
1422365-93-2
Multi CAS
No
Molecular Formula
C13H16F3N5O
Molecular Weight
315.290000
Exact Mass
315.130695
SMILES
C1CCN(C1)/C(=N/C(=NC2=CC=C(C=C2)OC(F)(F)F)N)/N
InChI
InChI=1S/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)
InChIKey
NGFUHJWVBKTNOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
76.84
TPSA
89.23
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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