Chemoinformaics analysis of Panaquinquecol 6
Molecular Weight | 318.413 | nRot | 9 |
Heavy Atom Molecular Weight | 292.205 | nRig | 7 |
Exact Molecular Weight | 318.183 | nRing | 1 |
Solubility: LogS | -4.268 | nHRing | 1 |
Solubility: LogP | 4.341 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 52.2746 |
nHD | 1 | BPOL | 30.4234 |
QED | 0.233 |
Synth | 4.55 |
Natural Product Likeliness | 2.13 |
NR-PPAR-gamma | 0.84 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.846 |
CACO-2 | -4.572 |
MDCK | 0.0000222 |
BBB | 0.492 |
PPB | 1.00602 |
VDSS | 1.405 |
FU | 0.0226735 |
CYP1A2-inh | 0.088 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.775 |
CYP2c19-sub | 0.531 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.203 |
CYP3a4-inh | 0.774 |
CYP3a4-sub | 0.199 |
CL | 3.502 |
T12 | 0.119 |
hERG | 0 |
Ames | 0.57 |
ROA | 0.923 |
SkinSen | 0.813 |
Carcinogencity | 0.124 |
EI | 0.548 |
Respiratory | 0.949 |
NR-Aromatase | 0.919 |
Antiviral | Yes |
Prediction | 0.710793 |