Chemoinformaics analysis of CHEMBL1689344
Molecular Weight | 398.411 | nRot | 5 |
Heavy Atom Molecular Weight | 376.235 | nRig | 19 |
Exact Molecular Weight | 398.137 | nRing | 3 |
Solubility: LogS | -3.705 | nHRing | 1 |
Solubility: LogP | 4.677 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 57.0234 |
nHD | 3 | BPOL | 28.1466 |
QED | 0.555 |
Synth | 2.908 |
Natural Product Likeliness | 1.875 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.093 |
Pgp-sub | 0.055 |
HIA | 0.048 |
CACO-2 | -4.981 |
MDCK | 0.0000106 |
BBB | 0.003 |
PPB | 0.901836 |
VDSS | 0.821 |
FU | 0.0947206 |
CYP1A2-inh | 0.909 |
CYP1A2-sub | 0.859 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.813 |
CYP2c9-sub | 0.946 |
CYP2d6-inh | 0.839 |
CYP2d6-sub | 0.679 |
CYP3a4-inh | 0.534 |
CYP3a4-sub | 0.1 |
CL | 7.822 |
T12 | 0.671 |
hERG | 0.018 |
Ames | 0.442 |
ROA | 0.106 |
SkinSen | 0.539 |
Carcinogencity | 0.024 |
EI | 0.797 |
Respiratory | 0.271 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.925199 |