Chemoinformaics analysis of PIPEROL-A
Molecular Weight | 344.407 | nRot | 6 |
Heavy Atom Molecular Weight | 320.215 | nRig | 17 |
Exact Molecular Weight | 344.162 | nRing | 3 |
Solubility: LogS | -3.54 | nHRing | 0 |
Solubility: LogP | 2.215 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 53.413 |
nHD | 1 | BPOL | 30.153 |
QED | 0.804 |
Synth | 4.803 |
Natural Product Likeliness | 1.275 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.766 |
Pgp-sub | 0 |
HIA | 0.029 |
CACO-2 | -4.549 |
MDCK | 0.0000162 |
BBB | 0.502 |
PPB | 0.882954 |
VDSS | 0.946 |
FU | 0.0861344 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.12 |
CYP2c9-sub | 0.626 |
CYP2d6-inh | 0.211 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.941 |
CYP3a4-sub | 0.801 |
CL | 9.32 |
T12 | 0.267 |
hERG | 0.048 |
Ames | 0.021 |
ROA | 0.512 |
SkinSen | 0.053 |
Carcinogencity | 0.841 |
EI | 0.017 |
Respiratory | 0.876 |
NR-Aromatase | 0.225 |
Antiviral | No |
Prediction | 0.652201 |