IPAD-DB ID | D00144 |
Name | 1,2,4-triazole |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 H 3 N 3 |
Molecular Weight | 69.07 |
IUPAC Name | 1H-1,2,4-triazole |
InChI | InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) |
InChIKey | NSPMIYGKQJPBQR-UHFFFAOYSA-N |
Canonical SMILES | C1=NC=NN1 |
PubChem CID | 9257 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Acetylcholinesterase (AChE) |
Effects | - |
Research Models | - |
Ref. Link |
Molecular Weight(Computed by SwissADME) | 69.07 |
Hac(Computed by SwissADME) | 5 |
Volume(Computed by ADMETlab 2.0) | 62.309 |
Density(Computed by ADMETlab 2.0) | 1.108 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 5 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 5 |
Flexibility(Computed by ADMETlab 2.0) | 0 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | 0.863 |
LogD(Computed by ADMETlab 2.0) | -0.639 |
logP(Computed by ADMETlab 2.0) | -0.54 |
TPSA(Computed by SwissADME) | 41.57 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 0 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
CYP2C19 Inhibitor(Computed by SwissADME) | No |
CYP2C9 Inhibitor(Computed by SwissADME) | No |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.73 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 3 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |