Chemoinformaics analysis of BETA-TURMERONE
Molecular Weight | 218.34 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 9 |
Exact Molecular Weight | 218.167 | nRing | 1 |
Solubility: LogS | -4.505 | nHRing | 0 |
Solubility: LogP | 3.701 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.65 |
Synth | 4.261 |
Natural Product Likeliness | 3.183 |
NR-PPAR-gamma | 0.049 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.592 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.584 |
MDCK | 0.0000197 |
BBB | 0.492 |
PPB | 0.930579 |
VDSS | 1.381 |
FU | 0.0461795 |
CYP1A2-inh | 0.215 |
CYP1A2-sub | 0.798 |
CYP2c19-inh | 0.718 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.377 |
CYP2c9-sub | 0.7 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.318 |
CYP3a4-sub | 0.562 |
CL | 12.947 |
T12 | 0.717 |
hERG | 0.023 |
Ames | 0.011 |
ROA | 0.05 |
SkinSen | 0.962 |
Carcinogencity | 0.841 |
EI | 0.609 |
Respiratory | 0.926 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.857052 |