Chemoinformaics analysis of Pratioside B
Molecular Weight | 1097.21 | nRot | 15 |
Heavy Atom Molecular Weight | 1012.54 | nRig | 48 |
Exact Molecular Weight | 1096.53 | nRing | 9 |
Solubility: LogS | -2.389 | nHRing | 5 |
Solubility: LogP | -0.872 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 160 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 51 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 161.231 |
nHD | 17 | BPOL | 98.1574 |
QED | 0.068 |
Synth | 7.094 |
Natural Product Likeliness | 1.789 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.713 |
Pgp-sub | 0.648 |
HIA | 1 |
CACO-2 | -6.688 |
MDCK | 0.000359023 |
BBB | 0.187 |
PPB | 0.568174 |
VDSS | -0.138 |
FU | 0.119288 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.001 |
CL | 0.261 |
T12 | 0.832 |
hERG | 0.354 |
Ames | 0.048 |
ROA | 0.026 |
SkinSen | 0.881 |
Carcinogencity | 0.041 |
EI | 0.005 |
Respiratory | 0.919 |
NR-Aromatase | 0.779 |
Antiviral | Yes |
Prediction | 0.855191 |