Chemoinformaics analysis of Tecomaquinone
Molecular Weight | 448.518 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 33 |
Exact Molecular Weight | 448.167 | nRing | 6 |
Solubility: LogS | -3.787 | nHRing | 2 |
Solubility: LogP | 7.338 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
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 | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 69.311 |
nHD | 0 | BPOL | 29.285 |
QED | 0.295 |
Synth | 3.362 |
Natural Product Likeliness | 1.343 |
NR-PPAR-gamma | 0.101 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.024 |
CACO-2 | -5.655 |
MDCK | 0.0000147 |
BBB | 0.006 |
PPB | 1.0113 |
VDSS | 0.275 |
FU | 0.0086 |
CYP1A2-inh | 0.592 |
CYP1A2-sub | 0.166 |
CYP2c19-inh | 0.9 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.858 |
CYP2c9-sub | 0.753 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.786 |
CYP3a4-inh | 0.256 |
CYP3a4-sub | 0.202 |
CL | 1.362 |
T12 | 0.045 |
hERG | 0.119 |
Ames | 0.733 |
ROA | 0.996 |
SkinSen | 0.768 |
Carcinogencity | 0.848 |
EI | 0.184 |
Respiratory | 0.692 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.723564 |