Chemoinformaics analysis of HUMULONE
Molecular Weight | 362.466 | nRot | 7 |
Heavy Atom Molecular Weight | 332.226 | nRig | 12 |
Exact Molecular Weight | 362.209 | nRing | 1 |
Solubility: LogS | -2.537 | nHRing | 0 |
Solubility: LogP | 4.288 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 59.0838 |
nHD | 3 | BPOL | 31.8322 |
QED | 0.555 |
Synth | 4.333 |
Natural Product Likeliness | 2.019 |
NR-PPAR-gamma | 0.072 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.542 |
Pgp-sub | 0.835 |
HIA | 0.02 |
CACO-2 | -4.683 |
MDCK | 0.0000202 |
BBB | 0.019 |
PPB | 0.927506 |
VDSS | 1.453 |
FU | 0.0553207 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.386 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.24 |
CYP3a4-sub | 0.777 |
CL | 10.18 |
T12 | 0.212 |
hERG | 0.005 |
Ames | 0.02 |
ROA | 0.998 |
SkinSen | 0.075 |
Carcinogencity | 0.298 |
EI | 0.317 |
Respiratory | 0.974 |
NR-Aromatase | 0.035 |
Antiviral | Yes |
Prediction | 0.681014 |