Chemoinformaics analysis of Piperolein-C
Molecular Weight | 315.413 | nRot | 6 |
Heavy Atom Molecular Weight | 290.213 | nRig | 18 |
Exact Molecular Weight | 315.183 | nRing | 3 |
Solubility: LogS | -4.368 | nHRing | 2 |
Solubility: LogP | 4.023 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 51.9058 |
nHD | 0 | BPOL | 31.1302 |
QED | 0.745 |
Synth | 2.186 |
Natural Product Likeliness | 0.125 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.984 |
Pgp-sub | 0.012 |
HIA | 0.001 |
CACO-2 | -4.796 |
MDCK | 0.0000302 |
BBB | 0.932 |
PPB | 0.964888 |
VDSS | 0.974 |
FU | 0.0364335 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.365 |
CYP2c19-inh | 0.898 |
CYP2c19-sub | 0.255 |
CYP2c9-inh | 0.623 |
CYP2c9-sub | 0.739 |
CYP2d6-inh | 0.939 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.951 |
CYP3a4-sub | 0.19 |
CL | 13.488 |
T12 | 0.43 |
hERG | 0.427 |
Ames | 0.005 |
ROA | 0.027 |
SkinSen | 0.969 |
Carcinogencity | 0.622 |
EI | 0.103 |
Respiratory | 0.506 |
NR-Aromatase | 0.21 |
Antiviral | Yes |
Prediction | 0.735435 |