Chemoinformaics analysis of HUMULENE-OXIDE
Molecular Weight | 30.07 | nRot | 0 |
Heavy Atom Molecular Weight | 24.022 | nRig | 0 |
Exact Molecular Weight | 30.0469 | nRing | 0 |
Solubility: LogS | -1.8 | nHRing | 0 |
Solubility: LogP | 1.699 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 8 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 2 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 7.34076 |
nHD | 0 | BPOL | 6.01924 |
QED | 0.373 |
Synth | 2.748 |
Natural Product Likeliness | 0.025 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.145 |
MDCK | 0.0000305 |
BBB | 0.996 |
PPB | 0.314143 |
VDSS | 1.349 |
FU | 0.747397 |
CYP1A2-inh | 0.809 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.472 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.58 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.268 |
CL | 9.339 |
T12 | 0.757 |
hERG | 0.017 |
Ames | 0.013 |
ROA | 0.429 |
SkinSen | 0.245 |
Carcinogencity | 0.655 |
EI | 0.994 |
Respiratory | 0.201 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.913361 |