Chemoinformaics analysis of Argentatin D
Molecular Weight | 458.727 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 28 |
Exact Molecular Weight | 458.376 | nRing | 6 |
Solubility: LogS | -5.111 | nHRing | 1 |
Solubility: LogP | 6.67 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 2 | BPOL | 51.8964 |
QED | 0.481 |
Synth | 5.8 |
Natural Product Likeliness | 3.307 |
NR-PPAR-gamma | 0.736 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.577 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.049 |
MDCK | 0.0000179 |
BBB | 0.086 |
PPB | 0.962185 |
VDSS | 1.191 |
FU | 0.0288978 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.361 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.149 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.864 |
CYP3a4-sub | 0.582 |
CL | 6.947 |
T12 | 0.149 |
hERG | 0.479 |
Ames | 0.005 |
ROA | 0.932 |
SkinSen | 0.93 |
Carcinogencity | 0.112 |
EI | 0.036 |
Respiratory | 0.976 |
NR-Aromatase | 0.772 |
Antiviral | No |
Prediction | 0.663899 |