Chemoinformaics analysis of TROPONE
Molecular Weight | 106.124 | nRot | 0 |
Heavy Atom Molecular Weight | 100.076 | nRig | 8 |
Exact Molecular Weight | 106.042 | nRing | 1 |
Solubility: LogS | 0.146 | nHRing | 0 |
Solubility: LogP | 0.477 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 7 |
No. of Oxygen atom | 1 | No. of Arom Bond | 7 |
nHA | 1 | APOL | 16.4928 |
nHD | 0 | BPOL | 6.88724 |
QED | 0.483 |
Synth | 1.711 |
Natural Product Likeliness | -0.045 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.006 |
CACO-2 | -4.241 |
MDCK | 0.0000323 |
BBB | 0.828 |
PPB | 0.685267 |
VDSS | 0.601 |
FU | 0.246727 |
CYP1A2-inh | 0.831 |
CYP1A2-sub | 0.649 |
CYP2c19-inh | 0.242 |
CYP2c19-sub | 0.402 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.338 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.268 |
CL | 7.187 |
T12 | 0.661 |
hERG | 0.051 |
Ames | 0.062 |
ROA | 0.058 |
SkinSen | 0.855 |
Carcinogencity | 0.515 |
EI | 0.996 |
Respiratory | 0.842 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.857446 |