Chemoinformaics analysis of Thymohydroquinone
Molecular Weight | 166.22 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 3 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | 0.338 | nHRing | 0 |
Solubility: LogP | 0.219 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 27.6391 |
nHD | 2 | BPOL | 14.0449 |
QED | 0.415 |
Synth | 2.151 |
Natural Product Likeliness | 0.973 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.191 |
CACO-2 | -5.379 |
MDCK | 0.0000212 |
BBB | 0.981 |
PPB | 0.184474 |
VDSS | 0.279 |
FU | 0.701868 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.18 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.501 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.087 |
CL | 5.11 |
T12 | 0.916 |
hERG | 0.008 |
Ames | 0.033 |
ROA | 0.86 |
SkinSen | 0.922 |
Carcinogencity | 0.1 |
EI | 0.756 |
Respiratory | 0.432 |
NR-Aromatase | 0.091 |
Antiviral | No |
Prediction | 0.879647 |