Chemoinformaics analysis of Guaiacin
Molecular Weight | 328.408 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 17 |
Exact Molecular Weight | 328.167 | nRing | 3 |
Solubility: LogS | -4.489 | nHRing | 0 |
Solubility: LogP | 4.172 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | 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 | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 52.611 |
nHD | 2 | BPOL | 27.549 |
QED | 0.891 |
Synth | 3.372 |
Natural Product Likeliness | 1.597 |
NR-PPAR-gamma | 0.302 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.941 |
HIA | 0.005 |
CACO-2 | -4.837 |
MDCK | 0.0000175 |
BBB | 0.023 |
PPB | 0.980302 |
VDSS | 2.252 |
FU | 0.0169846 |
CYP1A2-inh | 0.436 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.731 |
CYP2c19-sub | 0.872 |
CYP2c9-inh | 0.829 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.481 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.671 |
CYP3a4-sub | 0.864 |
CL | 14.843 |
T12 | 0.498 |
hERG | 0.042 |
Ames | 0.073 |
ROA | 0.358 |
SkinSen | 0.595 |
Carcinogencity | 0.102 |
EI | 0.895 |
Respiratory | 0.855 |
NR-Aromatase | 0.614 |
Antiviral | No |
Prediction | 0.573751 |