Chemoinformaics analysis of Pedicinin
Molecular Weight | 300.266 | nRot | 4 |
Heavy Atom Molecular Weight | 288.17 | nRig | 16 |
Exact Molecular Weight | 300.063 | nRing | 2 |
Solubility: LogS | -3.423 | nHRing | 0 |
Solubility: LogP | 1.808 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 39.5335 |
nHD | 2 | BPOL | 16.3785 |
QED | 0.498 |
Synth | 2.768 |
Natural Product Likeliness | 0.975 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.714 |
MDCK | 0.0000149 |
BBB | 0.078 |
PPB | 1.0149 |
VDSS | 0.301 |
FU | 0.00942671 |
CYP1A2-inh | 0.679 |
CYP1A2-sub | 0.652 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.666 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.619 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.1 |
CL | 0.785 |
T12 | 0.349 |
hERG | 0.009 |
Ames | 0.958 |
ROA | 0.606 |
SkinSen | 0.827 |
Carcinogencity | 0.035 |
EI | 0.17 |
Respiratory | 0.974 |
NR-Aromatase | 0.191 |
Antiviral | Yes |
Prediction | 0.837508 |