Chemoinformaics analysis of TAXINE
Molecular Weight | 641.758 | nRot | 7 |
Heavy Atom Molecular Weight | 594.382 | nRig | 29 |
Exact Molecular Weight | 641.32 | nRing | 4 |
Solubility: LogS | -4.049 | nHRing | 0 |
Solubility: LogP | 2.679 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 98.9093 |
nHD | 3 | BPOL | 57.5407 |
QED | 0.195 |
Synth | 6.774 |
Natural Product Likeliness | 1.924 |
NR-PPAR-gamma | 0.101 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.793 |
HIA | 0.849 |
CACO-2 | -5.289 |
MDCK | 0.000100015 |
BBB | 0.082 |
PPB | 0.545491 |
VDSS | 0.706 |
FU | 0.40567 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.3 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.336 |
CYP3a4-inh | 0.303 |
CYP3a4-sub | 0.737 |
CL | 5.235 |
T12 | 0.023 |
hERG | 0.003 |
Ames | 0.013 |
ROA | 0.389 |
SkinSen | 0.018 |
Carcinogencity | 0.036 |
EI | 0.005 |
Respiratory | 0.829 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.909583 |