Chemoinformaics analysis of Pescaproside A
Molecular Weight | 1199.47 | nRot | 35 |
Heavy Atom Molecular Weight | 1092.62 | nRig | 32 |
Exact Molecular Weight | 1198.71 | nRing | 5 |
Solubility: LogS | -3.949 | nHRing | 5 |
Solubility: LogP | 6.645 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 189 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 106 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 59 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 188.458 |
nHD | 10 | BPOL | 128.908 |
QED | 0.032 |
Synth | 6.413 |
Natural Product Likeliness | 0.814 |
NR-PPAR-gamma | 0.596 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.529 |
Pgp-sub | 0.998 |
HIA | 0.859 |
CACO-2 | -5.593 |
MDCK | 0.0000777 |
BBB | 0.002 |
PPB | 0.942284 |
VDSS | 0.395 |
FU | 0.0626148 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.067 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.004 |
CL | 0.91 |
T12 | 0.588 |
hERG | 0.916 |
Ames | 0.122 |
ROA | 0.149 |
SkinSen | 0.924 |
Carcinogencity | 0.031 |
EI | 0.006 |
Respiratory | 0.2 |
NR-Aromatase | 0.286 |
Antiviral | Yes |
Prediction | 0.679422 |