Chemoinformaics analysis of Argentatin C
Molecular Weight | 488.753 | nRot | 5 |
Heavy Atom Molecular Weight | 436.337 | nRig | 23 |
Exact Molecular Weight | 488.387 | nRing | 5 |
Solubility: LogS | -4.304 | nHRing | 0 |
Solubility: LogP | 4.635 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 89.6512 |
nHD | 3 | BPOL | 53.0348 |
QED | 0.46 |
Synth | 5.976 |
Natural Product Likeliness | 2.781 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.614 |
Pgp-sub | 0.011 |
HIA | 0.02 |
CACO-2 | -5.098 |
MDCK | 0.000014 |
BBB | 0.84 |
PPB | 0.938492 |
VDSS | 1.16 |
FU | 0.0365025 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.414 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.136 |
CYP2c9-sub | 0.305 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.881 |
CYP3a4-sub | 0.648 |
CL | 7.893 |
T12 | 0.297 |
hERG | 0.063 |
Ames | 0.014 |
ROA | 0.715 |
SkinSen | 0.199 |
Carcinogencity | 0.304 |
EI | 0.015 |
Respiratory | 0.975 |
NR-Aromatase | 0.683 |
Antiviral | Yes |
Prediction | 0.639826 |