Chemoinformaics analysis of Taxodione
Molecular Weight | 314.425 | nRot | 1 |
Heavy Atom Molecular Weight | 288.217 | nRig | 18 |
Exact Molecular Weight | 314.188 | nRing | 3 |
Solubility: LogS | -4.372 | nHRing | 0 |
Solubility: LogP | 4.757 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 53.1426 |
nHD | 1 | BPOL | 27.8194 |
QED | 0.758 |
Synth | 4.079 |
Natural Product Likeliness | 1.9 |
NR-PPAR-gamma | 0.977 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.435 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.816 |
MDCK | 0.0000235 |
BBB | 0.113 |
PPB | 0.935015 |
VDSS | 1.261 |
FU | 0.0716471 |
CYP1A2-inh | 0.261 |
CYP1A2-sub | 0.748 |
CYP2c19-inh | 0.42 |
CYP2c19-sub | 0.731 |
CYP2c9-inh | 0.559 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.478 |
CYP3a4-inh | 0.289 |
CYP3a4-sub | 0.371 |
CL | 17.141 |
T12 | 0.342 |
hERG | 0.008 |
Ames | 0.065 |
ROA | 0.367 |
SkinSen | 0.914 |
Carcinogencity | 0.037 |
EI | 0.776 |
Respiratory | 0.911 |
NR-Aromatase | 0.902 |
Antiviral | No |
Prediction | 0.709933 |