Chemoinformaics analysis of Zerumbone
Molecular Weight | 218.34 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 218.167 | nRing | 1 |
Solubility: LogS | -4.827 | nHRing | 0 |
Solubility: LogP | 4.815 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 40.5214 |
nHD | 0 | BPOL | 22.9386 |
QED | 0.556 |
Synth | 3.57 |
Natural Product Likeliness | 2.842 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.94 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.466 |
MDCK | 0.0000182 |
BBB | 0.072 |
PPB | 0.944568 |
VDSS | 2.624 |
FU | 0.0694679 |
CYP1A2-inh | 0.902 |
CYP1A2-sub | 0.558 |
CYP2c19-inh | 0.849 |
CYP2c19-sub | 0.839 |
CYP2c9-inh | 0.675 |
CYP2c9-sub | 0.87 |
CYP2d6-inh | 0.914 |
CYP2d6-sub | 0.354 |
CYP3a4-inh | 0.607 |
CYP3a4-sub | 0.234 |
CL | 6.08 |
T12 | 0.341 |
hERG | 0.027 |
Ames | 0.012 |
ROA | 0.045 |
SkinSen | 0.974 |
Carcinogencity | 0.895 |
EI | 0.983 |
Respiratory | 0.962 |
NR-Aromatase | 0.091 |
Antiviral | Yes |
Prediction | 0.850264 |