Chemoinformaics analysis of Phyllemblin
Molecular Weight | 198.174 | nRot | 2 |
Heavy Atom Molecular Weight | 188.094 | nRig | 7 |
Exact Molecular Weight | 198.053 | nRing | 1 |
Solubility: LogS | -1.408 | nHRing | 0 |
Solubility: LogP | 1.56 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 25.7079 |
nHD | 3 | BPOL | 12.6361 |
QED | 0.487 |
Synth | 2.025 |
Natural Product Likeliness | 0.499 |
NR-PPAR-gamma | 0.649 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.936 |
MDCK | 0.000014 |
BBB | 0.124 |
PPB | 0.902825 |
VDSS | 0.392 |
FU | 0.0784289 |
CYP1A2-inh | 0.851 |
CYP1A2-sub | 0.236 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.287 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.212 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.133 |
CL | 17.076 |
T12 | 0.934 |
hERG | 0.029 |
Ames | 0.178 |
ROA | 0.01 |
SkinSen | 0.928 |
Carcinogencity | 0.035 |
EI | 0.954 |
Respiratory | 0.116 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.884399 |