Chemoinformaics analysis of PICROTOXININ
Molecular Weight | 292.287 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 21 |
Exact Molecular Weight | 292.095 | nRing | 5 |
Solubility: LogS | -2.948 | nHRing | 3 |
Solubility: LogP | 1.106 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 15 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 40.5307 |
nHD | 1 | BPOL | 22.9953 |
QED | 0.414 |
Synth | 6.435 |
Natural Product Likeliness | 3.621 |
NR-PPAR-gamma | 0.433 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.001 |
HIA | 0.061 |
CACO-2 | -5.3 |
MDCK | 0.0000486 |
BBB | 0.83 |
PPB | 0.281884 |
VDSS | 0.751 |
FU | 0.634157 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.488 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.771 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.233 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.338 |
CL | 15.3 |
T12 | 0.042 |
hERG | 0.009 |
Ames | 0.026 |
ROA | 0.985 |
SkinSen | 0.077 |
Carcinogencity | 0.322 |
EI | 0.027 |
Respiratory | 0.291 |
NR-Aromatase | 0.745 |
Antiviral | Yes |
Prediction | 0.803382 |