Chemoinformaics analysis of sugiol
Molecular Weight | 300.442 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 300.209 | nRing | 3 |
Solubility: LogS | -5.514 | nHRing | 0 |
Solubility: LogP | 5.245 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 53.6742 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.775 |
Synth | 3.536 |
Natural Product Likeliness | 2.445 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.896 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.876 |
MDCK | 0.0000139 |
BBB | 0.381 |
PPB | 0.978939 |
VDSS | 1.303 |
FU | 0.0391997 |
CYP1A2-inh | 0.264 |
CYP1A2-sub | 0.871 |
CYP2c19-inh | 0.673 |
CYP2c19-sub | 0.864 |
CYP2c9-inh | 0.451 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.549 |
CYP2d6-sub | 0.729 |
CYP3a4-inh | 0.422 |
CYP3a4-sub | 0.37 |
CL | 5.867 |
T12 | 0.091 |
hERG | 0.008 |
Ames | 0.052 |
ROA | 0.573 |
SkinSen | 0.602 |
Carcinogencity | 0.057 |
EI | 0.921 |
Respiratory | 0.954 |
NR-Aromatase | 0.844 |
Antiviral | No |
Prediction | 0.760181 |