Chemoinformaics analysis of Argentine
Molecular Weight | 406.486 | nRot | 0 |
Heavy Atom Molecular Weight | 380.278 | nRig | 33 |
Exact Molecular Weight | 406.201 | nRing | 6 |
Solubility: LogS | -2.234 | nHRing | 6 |
Solubility: LogP | 1.849 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 62.5526 |
nHD | 0 | BPOL | 35.5274 |
QED | 0.668 |
Synth | 4.918 |
Natural Product Likeliness | -0.378 |
NR-PPAR-gamma | 0.459 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.962 |
HIA | 0.626 |
CACO-2 | -5.463 |
MDCK | 0.00000959 |
BBB | 0.666 |
PPB | 0.605162 |
VDSS | 0.6 |
FU | 0.285276 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.115 |
CYP2c19-inh | 0.417 |
CYP2c19-sub | 0.717 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.597 |
CYP2d6-inh | 0.536 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.292 |
CL | 2.537 |
T12 | 0.203 |
hERG | 0.25 |
Ames | 0.298 |
ROA | 0.148 |
SkinSen | 0.077 |
Carcinogencity | 0.955 |
EI | 0.011 |
Respiratory | 0.665 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.716152 |