Chemoinformaics analysis of Methyl piperbetol
Molecular Weight | 400.471 | nRot | 7 |
Heavy Atom Molecular Weight | 372.247 | nRig | 18 |
Exact Molecular Weight | 400.189 | nRing | 3 |
Solubility: LogS | -4.01 | nHRing | 0 |
Solubility: LogP | 2.594 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 61.8922 |
nHD | 0 | BPOL | 36.7698 |
QED | 0.514 |
Synth | 4.942 |
Natural Product Likeliness | 1.908 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.62 |
MDCK | 0.0000343 |
BBB | 0.885 |
PPB | 0.797476 |
VDSS | 1.085 |
FU | 0.198693 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.878 |
CYP2c19-inh | 0.357 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.175 |
CYP2c9-sub | 0.4 |
CYP2d6-inh | 0.556 |
CYP2d6-sub | 0.717 |
CYP3a4-inh | 0.953 |
CYP3a4-sub | 0.765 |
CL | 9.358 |
T12 | 0.434 |
hERG | 0.243 |
Ames | 0.088 |
ROA | 0.928 |
SkinSen | 0.897 |
Carcinogencity | 0.698 |
EI | 0.075 |
Respiratory | 0.963 |
NR-Aromatase | 0.079 |
Antiviral | No |
Prediction | 0.625157 |