Chemoinformaics analysis of phytolaccagenic-acid
Molecular Weight | 164.248 | nRot | 3 |
Heavy Atom Molecular Weight | 148.12 | nRig | 0 |
Exact Molecular Weight | 164.12 | nRing | 1 |
Solubility: LogS | -7.784 | nHRing | 0 |
Solubility: LogP | 11.902 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 29.8407 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.167 |
Synth | 2.123 |
Natural Product Likeliness | 0.412 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.018 |
MDCK | 0.00000451 |
BBB | 0.007 |
PPB | 0.99552 |
VDSS | 4.59 |
FU | 0.00894339 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.141 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.088 |
CYP2d6-sub | 0.035 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.023 |
CL | 4.491 |
T12 | 0.013 |
hERG | 0.361 |
Ames | 0.004 |
ROA | 0.008 |
SkinSen | 0.973 |
Carcinogencity | 0.015 |
EI | 0.929 |
Respiratory | 0.129 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.800411 |