CAS RN: 2070018-30-1
IDO-IN-3
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250720 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2070018-30-1
- Purity/Analytical Methods: >99.0%
2070018-30-1 / 4-(2-aminoethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
Basic Information
CAS
2070018-30-1
Multi CAS
No
Molecular Formula
C11H12BrFN6O2
Molecular Weight
359.150000
Exact Mass
358.018910
SMILES
C1=CC(=C(C=C1N=C(C2=NON=C2NCCN)NO)Br)F
InChI
InChI=1S/C11H12BrFN6O2/c12-7-5-6(1-2-8(7)13)16-11(17-20)9-10(15-4-3-14)19-21-18-9/h1-2,5,20H,3-4,14H2,(H,15,19)(H,16,17)
InChIKey
DAPNMIADTFAXEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
4
Molar refractivity
77.06
TPSA
121.59
LogP / Solubility
WLOGP
1.4
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.35
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-3.92
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
2.5
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