Chemoinformaics analysis of Thiopalmyrone
Molecular Weight | 174.221 | nRot | 2 |
Heavy Atom Molecular Weight | 164.141 | nRig | 7 |
Exact Molecular Weight | 174.035 | nRing | 1 |
Solubility: LogS | -0.978 | nHRing | 1 |
Solubility: LogP | 0.598 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 23.6639 |
nHD | 1 | BPOL | 15.0961 |
QED | 0.663 |
Synth | 4.101 |
Natural Product Likeliness | 2.171 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.084 |
CACO-2 | -4.38 |
MDCK | 0.0000248 |
BBB | 0.992 |
PPB | 0.594623 |
VDSS | 0.637 |
FU | 0.525102 |
CYP1A2-inh | 0.329 |
CYP1A2-sub | 0.638 |
CYP2c19-inh | 0.133 |
CYP2c19-sub | 0.796 |
CYP2c9-inh | 0.029 |
CYP2c9-sub | 0.604 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.195 |
CL | 7.879 |
T12 | 0.884 |
hERG | 0.008 |
Ames | 0.124 |
ROA | 0.239 |
SkinSen | 0.947 |
Carcinogencity | 0.844 |
EI | 0.374 |
Respiratory | 0.227 |
NR-Aromatase | 0.02 |
Antiviral | No |
Prediction | 0.92203 |