Chemoinformaics analysis of Turmerol
Molecular Weight | 220.356 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 7 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -3.557 | nHRing | 0 |
Solubility: LogP | 4.709 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | 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 | 24 | 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 | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.71 |
Synth | 4.365 |
Natural Product Likeliness | 2.838 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.46 |
Pgp-sub | 0.008 |
HIA | 0.01 |
CACO-2 | -4.418 |
MDCK | 0.0000164 |
BBB | 0.371 |
PPB | 0.919075 |
VDSS | 3.126 |
FU | 0.0662436 |
CYP1A2-inh | 0.655 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.277 |
CYP2c19-sub | 0.777 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.906 |
CYP2d6-inh | 0.04 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.171 |
CYP3a4-sub | 0.305 |
CL | 14.165 |
T12 | 0.319 |
hERG | 0.004 |
Ames | 0.011 |
ROA | 0.013 |
SkinSen | 0.065 |
Carcinogencity | 0.903 |
EI | 0.413 |
Respiratory | 0.031 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.86271 |