Chemoinformaics analysis of PICRISIDE B
Molecular Weight | 410.463 | nRot | 4 |
Heavy Atom Molecular Weight | 380.223 | nRig | 22 |
Exact Molecular Weight | 410.194 | nRing | 3 |
Solubility: LogS | -2.586 | nHRing | 2 |
Solubility: LogP | 0.106 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 61.4898 |
nHD | 4 | BPOL | 36.1722 |
QED | 0.297 |
Synth | 5.122 |
Natural Product Likeliness | 3.071 |
NR-PPAR-gamma | 0.58 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.86 |
CACO-2 | -5.188 |
MDCK | 0.000280635 |
BBB | 0.267 |
PPB | 0.74194 |
VDSS | 0.88 |
FU | 0.178982 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.148 |
CL | 1.625 |
T12 | 0.221 |
hERG | 0.003 |
Ames | 0.53 |
ROA | 0.627 |
SkinSen | 0.046 |
Carcinogencity | 0.919 |
EI | 0.008 |
Respiratory | 0.806 |
NR-Aromatase | 0.392 |
Antiviral | Yes |
Prediction | 0.530508 |