Chemoinformaics analysis of Picracin
Molecular Weight | 546.745 | nRot | 5 |
Heavy Atom Molecular Weight | 496.345 | nRig | 23 |
Exact Molecular Weight | 546.356 | nRing | 4 |
Solubility: LogS | -3.977 | nHRing | 0 |
Solubility: LogP | 3.586 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 92.3936 |
nHD | 4 | BPOL | 53.6324 |
QED | 0.232 |
Synth | 5.366 |
Natural Product Likeliness | 3.156 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.977 |
Pgp-sub | 0.022 |
HIA | 0.843 |
CACO-2 | -4.914 |
MDCK | 0.000021 |
BBB | 0.92 |
PPB | 0.899907 |
VDSS | 1.107 |
FU | 0.103618 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.17 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.644 |
CYP3a4-sub | 0.521 |
CL | 3.004 |
T12 | 0.049 |
hERG | 0.011 |
Ames | 0.032 |
ROA | 0.471 |
SkinSen | 0.021 |
Carcinogencity | 0.66 |
EI | 0.005 |
Respiratory | 0.951 |
NR-Aromatase | 0.859 |
Antiviral | Yes |
Prediction | 0.641787 |