Chemoinformaics analysis of guaiaretic-acid
Molecular Weight | 208.305 | nRot | 1 |
Heavy Atom Molecular Weight | 188.145 | nRig | 23 |
Exact Molecular Weight | 208.158 | nRing | 2 |
Solubility: LogS | -4.332 | nHRing | 2 |
Solubility: LogP | 2.763 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 36.3779 |
nHD | 1 | BPOL | 23.2121 |
QED | 0.611 |
Synth | 3.596 |
Natural Product Likeliness | 1.535 |
NR-PPAR-gamma | 0.975 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.118 |
Pgp-sub | 0 |
HIA | 0.064 |
CACO-2 | -4.913 |
MDCK | 0.0000238 |
BBB | 0.014 |
PPB | 0.792419 |
VDSS | 0.974 |
FU | 0.140587 |
CYP1A2-inh | 0.895 |
CYP1A2-sub | 0.666 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.144 |
CYP2c9-inh | 0.446 |
CYP2c9-sub | 0.645 |
CYP2d6-inh | 0.321 |
CYP2d6-sub | 0.174 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.086 |
CL | 2.128 |
T12 | 0.515 |
hERG | 0.002 |
Ames | 0.446 |
ROA | 0.199 |
SkinSen | 0.797 |
Carcinogencity | 0.901 |
EI | 0.036 |
Respiratory | 0.348 |
NR-Aromatase | 0.943 |
Antiviral | Yes |
Prediction | 0.665773 |