CAS RN: 25015-73-0
4-Pyridazinol,3-amino-(8CI)
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS25015-73-0
- Purity/Analytical Methods: >99.0%
25015-73-0 / 3-amino-1H-pyridazin-4-one
Basic Information
CAS
25015-73-0
Multi CAS
No
Molecular Formula
C4H5N3O
Molecular Weight
111.100000
Exact Mass
111.043262
SMILES
C1=CNN=C(C1=O)N
InChI
InChI=1S/C4H5N3O/c5-4-3(8)1-2-6-7-4/h1-2H,(H2,5,7)(H,6,8)
InChIKey
VTDOOVLHUVVIFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
29.27
TPSA
71.77
LogP / Solubility
WLOGP
-0.65
MLOGP
-0.58
XLogP3
-0.7
Consensus LogP
-0.64
Log S (ESOL)
-0.68
Class (ESOL)
Very soluble
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.16
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
