Chemoinformaics analysis of Paederosidic acid
Molecular Weight | 464.445 | nRot | 6 |
Heavy Atom Molecular Weight | 440.253 | nRig | 18 |
Exact Molecular Weight | 464.099 | nRing | 3 |
Solubility: LogS | -0.933 | nHRing | 2 |
Solubility: LogP | -0.83 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 58.587 |
nHD | 6 | BPOL | 35.217 |
QED | 0.19 |
Synth | 5.024 |
Natural Product Likeliness | 2.594 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.84 |
HIA | 0.992 |
CACO-2 | -6.265 |
MDCK | 0.000211634 |
BBB | 0.57 |
PPB | 0.205653 |
VDSS | 0.241 |
FU | 0.629015 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.022 |
CL | 1.6 |
T12 | 0.663 |
hERG | 0.004 |
Ames | 0.067 |
ROA | 0.675 |
SkinSen | 0.03 |
Carcinogencity | 0.897 |
EI | 0.007 |
Respiratory | 0.309 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.736819 |