Chemoinformaics analysis of Picrasin F
Molecular Weight | 422.474 | nRot | 1 |
Heavy Atom Molecular Weight | 392.234 | nRig | 26 |
Exact Molecular Weight | 422.194 | nRing | 5 |
Solubility: LogS | -4.053 | nHRing | 2 |
Solubility: LogP | 1.735 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 63.1598 |
nHD | 2 | BPOL | 38.7762 |
QED | 0.601 |
Synth | 5.544 |
Natural Product Likeliness | 3.378 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.089 |
HIA | 0.007 |
CACO-2 | -5.218 |
MDCK | 0.0000406 |
BBB | 0.831 |
PPB | 0.33503 |
VDSS | 0.801 |
FU | 0.48606 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.654 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.741 |
CYP3a4-sub | 0.518 |
CL | 4.016 |
T12 | 0.336 |
hERG | 0.097 |
Ames | 0.009 |
ROA | 0.612 |
SkinSen | 0.575 |
Carcinogencity | 0.87 |
EI | 0.023 |
Respiratory | 0.982 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.66481 |