Chemoinformaics analysis of PIPERADUNCIN-A
Molecular Weight | 490.552 | nRot | 9 |
Heavy Atom Molecular Weight | 460.312 | nRig | 21 |
Exact Molecular Weight | 490.199 | nRing | 3 |
Solubility: LogS | -3.625 | nHRing | 0 |
Solubility: LogP | 6.178 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 3 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 7 | APOL | 74.0478 |
nHD | 3 | BPOL | 35.3042 |
QED | 0.206 |
Synth | 3.324 |
Natural Product Likeliness | 1.117 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.022 |
HIA | 0.021 |
CACO-2 | -5.022 |
MDCK | 0.0000177 |
BBB | 0.003 |
PPB | 1.0028 |
VDSS | 0.418 |
FU | 0.00814786 |
CYP1A2-inh | 0.373 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.975 |
CYP2c19-sub | 0.348 |
CYP2c9-inh | 0.956 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.837 |
CYP2d6-sub | 0.49 |
CYP3a4-inh | 0.624 |
CYP3a4-sub | 0.651 |
CL | 4.898 |
T12 | 0.31 |
hERG | 0.052 |
Ames | 0.155 |
ROA | 0.191 |
SkinSen | 0.198 |
Carcinogencity | 0.058 |
EI | 0.406 |
Respiratory | 0.166 |
NR-Aromatase | 0.807 |
Antiviral | Yes |
Prediction | 0.914197 |