Chemoinformaics analysis of Picrasidine T
Molecular Weight | 481.532 | nRot | 3 |
Heavy Atom Molecular Weight | 456.332 | nRig | 35 |
Exact Molecular Weight | 481.187 | nRing | 7 |
Solubility: LogS | -6.34 | nHRing | 5 |
Solubility: LogP | 5.726 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 4 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 30 |
nHA | 5 | APOL | 71.0378 |
nHD | 4 | BPOL | 32.5422 |
QED | 0.266 |
Synth | 4.022 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.999 |
HIA | 0.806 |
CACO-2 | -5.526 |
MDCK | 0.00000666 |
BBB | 0.018 |
PPB | 0.964617 |
VDSS | 0.618 |
FU | 0.0672907 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.204 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.308 |
CYP2c9-sub | 0.623 |
CYP2d6-inh | 0.163 |
CYP2d6-sub | 0.711 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.705 |
CL | 4.468 |
T12 | 0.47 |
hERG | 0.008 |
Ames | 0.652 |
ROA | 0.997 |
SkinSen | 0.576 |
Carcinogencity | 0.623 |
EI | 0.217 |
Respiratory | 0.968 |
NR-Aromatase | 0.977 |
Antiviral | Yes |
Prediction | 0.612275 |