Chemoinformaics analysis of Tanacetol B
Molecular Weight | 296.407 | nRot | 2 |
Heavy Atom Molecular Weight | 268.183 | nRig | 12 |
Exact Molecular Weight | 296.199 | nRing | 1 |
Solubility: LogS | -2.284 | nHRing | 0 |
Solubility: LogP | 2.349 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 50.2682 |
nHD | 2 | BPOL | 30.6938 |
QED | 0.607 |
Synth | 4.591 |
Natural Product Likeliness | 2.988 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.048 |
HIA | 0.125 |
CACO-2 | -4.536 |
MDCK | 0.000155996 |
BBB | 0.934 |
PPB | 0.711716 |
VDSS | 0.886 |
FU | 0.367079 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.07 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.425 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.459 |
CYP2d6-inh | 0.03 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.249 |
CL | 5.94 |
T12 | 0.688 |
hERG | 0.015 |
Ames | 0.279 |
ROA | 0.732 |
SkinSen | 0.194 |
Carcinogencity | 0.199 |
EI | 0.095 |
Respiratory | 0.936 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.644351 |