Chemoinformaics analysis of guaiazulene
Molecular Weight | 198.309 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 11 |
Exact Molecular Weight | 198.141 | nRing | 2 |
Solubility: LogS | -6.121 | nHRing | 0 |
Solubility: LogP | 5.442 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 10 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 0 | APOL | 37.0523 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.631 |
Synth | 1.735 |
Natural Product Likeliness | -0.122 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.577 |
Pgp-sub | 0.011 |
HIA | 0.007 |
CACO-2 | -4.633 |
MDCK | 0.0000161 |
BBB | 0.504 |
PPB | 0.975631 |
VDSS | 0.95 |
FU | 0.0234207 |
CYP1A2-inh | 0.917 |
CYP1A2-sub | 0.941 |
CYP2c19-inh | 0.678 |
CYP2c19-sub | 0.469 |
CYP2c9-inh | 0.548 |
CYP2c9-sub | 0.804 |
CYP2d6-inh | 0.885 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.547 |
CYP3a4-sub | 0.627 |
CL | 5.405 |
T12 | 0.067 |
hERG | 0.051 |
Ames | 0.205 |
ROA | 0.09 |
SkinSen | 0.059 |
Carcinogencity | 0.506 |
EI | 0.989 |
Respiratory | 0.01 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.5975 |