Chemoinformaics analysis of Pipericide
Molecular Weight | 341.451 | nRot | 9 |
Heavy Atom Molecular Weight | 314.235 | nRig | 14 |
Exact Molecular Weight | 341.199 | nRing | 2 |
Solubility: LogS | -5.113 | nHRing | 1 |
Solubility: LogP | 4.734 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 56.5794 |
nHD | 1 | BPOL | 31.9966 |
QED | 0.405 |
Synth | 2.67 |
Natural Product Likeliness | 0.752 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.032 |
HIA | 0.002 |
CACO-2 | -4.881 |
MDCK | 0.0000191 |
BBB | 0.238 |
PPB | 0.993219 |
VDSS | 3.118 |
FU | 0.014127 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.537 |
CYP2c19-inh | 0.919 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.717 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.811 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.913 |
CYP3a4-sub | 0.244 |
CL | 9.87 |
T12 | 0.326 |
hERG | 0.705 |
Ames | 0.123 |
ROA | 0.08 |
SkinSen | 0.978 |
Carcinogencity | 0.732 |
EI | 0.082 |
Respiratory | 0.967 |
NR-Aromatase | 0.299 |
Antiviral | Yes |
Prediction | 0.730475 |