Chemoinformaics analysis of TINGENONE
Molecular Weight | 420.593 | nRot | 0 |
Heavy Atom Molecular Weight | 384.305 | nRig | 28 |
Exact Molecular Weight | 420.266 | nRing | 5 |
Solubility: LogS | -5.05 | nHRing | 0 |
Solubility: LogP | 4.859 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 73.1705 |
nHD | 1 | BPOL | 37.8515 |
QED | 0.598 |
Synth | 5.084 |
Natural Product Likeliness | 2.903 |
NR-PPAR-gamma | 0.966 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.467 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.909 |
MDCK | 0.0000142 |
BBB | 0.187 |
PPB | 0.990805 |
VDSS | 3.77 |
FU | 0.033848 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.886 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.201 |
CYP2c9-sub | 0.671 |
CYP2d6-inh | 0.51 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.861 |
CL | 18.146 |
T12 | 0.415 |
hERG | 0.013 |
Ames | 0.16 |
ROA | 0.615 |
SkinSen | 0.235 |
Carcinogencity | 0.384 |
EI | 0.74 |
Respiratory | 0.935 |
NR-Aromatase | 0.923 |
Antiviral | Yes |
Prediction | 0.780166 |