Chemoinformaics analysis of CHEMBL398138
Molecular Weight | 594.522 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 30 |
Exact Molecular Weight | 594.158 | nRing | 5 |
Solubility: LogS | -3.952 | nHRing | 3 |
Solubility: LogP | -0.553 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 77.1238 |
nHD | 9 | BPOL | 39.6442 |
QED | 0.159 |
Synth | 4.68 |
Natural Product Likeliness | 1.945 |
NR-PPAR-gamma | 0.951 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.977 |
HIA | 0.879 |
CACO-2 | -6.277 |
MDCK | 0.0000313 |
BBB | 0.128 |
PPB | 0.834795 |
VDSS | 0.75 |
FU | 0.197938 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.028 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.598 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.159 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.005 |
CL | 1.218 |
T12 | 0.388 |
hERG | 0.023 |
Ames | 0.78 |
ROA | 0.055 |
SkinSen | 0.02 |
Carcinogencity | 0.147 |
EI | 0.008 |
Respiratory | 0.014 |
NR-Aromatase | 0.95 |
Antiviral | Yes |
Prediction | 0.774884 |