Chemoinformaics analysis of Tecomaquinone II
Molecular Weight | 466.533 | nRot | 3 |
Heavy Atom Molecular Weight | 440.325 | nRig | 29 |
Exact Molecular Weight | 466.178 | nRing | 5 |
Solubility: LogS | -3.44 | nHRing | 1 |
Solubility: LogP | 6.896 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 71.4466 |
nHD | 0 | BPOL | 31.2914 |
QED | 0.193 |
Synth | 3.303 |
Natural Product Likeliness | 1.141 |
NR-PPAR-gamma | 0.879 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.038 |
CACO-2 | -5.996 |
MDCK | 0.0000145 |
BBB | 0.002 |
PPB | 1.01845 |
VDSS | 0.256 |
FU | 0.010904 |
CYP1A2-inh | 0.756 |
CYP1A2-sub | 0.517 |
CYP2c19-inh | 0.606 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.623 |
CYP2d6-inh | 0.268 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.143 |
CYP3a4-sub | 0.158 |
CL | 1.824 |
T12 | 0.067 |
hERG | 0.021 |
Ames | 0.526 |
ROA | 0.87 |
SkinSen | 0.954 |
Carcinogencity | 0.782 |
EI | 0.218 |
Respiratory | 0.243 |
NR-Aromatase | 0.917 |
Antiviral | Yes |
Prediction | 0.808002 |