Chemoinformaics analysis of Picrolonic acid
Molecular Weight | 264.197 | nRot | 3 |
Heavy Atom Molecular Weight | 256.133 | nRig | 14 |
Exact Molecular Weight | 264.049 | nRing | 2 |
Solubility: LogS | -2.789 | nHRing | 1 |
Solubility: LogP | 1.217 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 30.4443 |
nHD | 0 | BPOL | 12.9357 |
QED | 0.66 |
Synth | 2.526 |
Natural Product Likeliness | -1.44 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.599 |
MDCK | 0.000326321 |
BBB | 0.8 |
PPB | 0.89905 |
VDSS | 0.819 |
FU | 0.0562537 |
CYP1A2-inh | 0.465 |
CYP1A2-sub | 0.141 |
CYP2c19-inh | 0.582 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.543 |
CYP2c9-sub | 0.89 |
CYP2d6-inh | 0.173 |
CYP2d6-sub | 0.476 |
CYP3a4-inh | 0.314 |
CYP3a4-sub | 0.4 |
CL | 1.976 |
T12 | 0.427 |
hERG | 0.211 |
Ames | 0.97 |
ROA | 0.118 |
SkinSen | 0.946 |
Carcinogencity | 0.896 |
EI | 0.938 |
Respiratory | 0.921 |
NR-Aromatase | 0.478 |
Antiviral | No |
Prediction | 0.781468 |