Chemoinformaics analysis of Torquatone
Molecular Weight | 280.364 | nRot | 6 |
Heavy Atom Molecular Weight | 256.172 | nRig | 24 |
Exact Molecular Weight | 280.167 | nRing | 1 |
Solubility: LogS | -6.668 | nHRing | 0 |
Solubility: LogP | 7.031 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 45.931 |
nHD | 0 | BPOL | 30.153 |
QED | 0.393 |
Synth | 5.432 |
Natural Product Likeliness | 3.239 |
NR-PPAR-gamma | 0.187 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.091 |
Pgp-sub | 0 |
HIA | 0.047 |
CACO-2 | -5.097 |
MDCK | 0.00000875 |
BBB | 0.325 |
PPB | 0.98448 |
VDSS | 1.386 |
FU | 0.0220207 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.627 |
CYP2c19-inh | 0.078 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.695 |
CYP2d6-inh | 0.163 |
CYP2d6-sub | 0.877 |
CYP3a4-inh | 0.439 |
CYP3a4-sub | 0.712 |
CL | 12.373 |
T12 | 0.022 |
hERG | 0.016 |
Ames | 0.029 |
ROA | 0.369 |
SkinSen | 0.036 |
Carcinogencity | 0.079 |
EI | 0.31 |
Respiratory | 0.964 |
NR-Aromatase | 0.385 |
Antiviral | Yes |
Prediction | 0.740648 |