Chemoinformaics analysis of PSEUDOMONINE
Molecular Weight | 330.344 | nRot | 5 |
Heavy Atom Molecular Weight | 312.2 | nRig | 18 |
Exact Molecular Weight | 330.133 | nRing | 3 |
Solubility: LogS | -2.075 | nHRing | 2 |
Solubility: LogP | 0.779 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 11 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 46.3303 |
nHD | 3 | BPOL | 24.3797 |
QED | 0.745 |
Synth | 3.831 |
Natural Product Likeliness | -0.276 |
NR-PPAR-gamma | 0.503 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.993 |
HIA | 0.618 |
CACO-2 | -5.267 |
MDCK | 0.00000428 |
BBB | 0.964 |
PPB | 0.562598 |
VDSS | 0.672 |
FU | 0.540549 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.237 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.799 |
CYP3a4-sub | 0.158 |
CL | 9.758 |
T12 | 0.913 |
hERG | 0.035 |
Ames | 0.891 |
ROA | 0.224 |
SkinSen | 0.191 |
Carcinogencity | 0.03 |
EI | 0.012 |
Respiratory | 0.197 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.640187 |