Chemoinformaics analysis of 4-Deoxyhumulone
Molecular Weight | 346.467 | nRot | 7 |
Heavy Atom Molecular Weight | 316.227 | nRig | 9 |
Exact Molecular Weight | 346.214 | nRing | 1 |
Solubility: LogS | -4.331 | nHRing | 0 |
Solubility: LogP | 6.631 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 58.2818 |
nHD | 3 | BPOL | 30.9642 |
QED | 0.477 |
Synth | 3.019 |
Natural Product Likeliness | 1.442 |
NR-PPAR-gamma | 0.827 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.712 |
Pgp-sub | 0.011 |
HIA | 0.026 |
CACO-2 | -4.799 |
MDCK | 0.0000134 |
BBB | 0.024 |
PPB | 0.934559 |
VDSS | 4.229 |
FU | 0.0646912 |
CYP1A2-inh | 0.338 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.562 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.822 |
CYP2c9-sub | 0.957 |
CYP2d6-inh | 0.389 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.133 |
CYP3a4-sub | 0.095 |
CL | 14.156 |
T12 | 0.203 |
hERG | 0.007 |
Ames | 0.008 |
ROA | 0.365 |
SkinSen | 0.91 |
Carcinogencity | 0.112 |
EI | 0.32 |
Respiratory | 0.534 |
NR-Aromatase | 0.334 |
Antiviral | No |
Prediction | 0.736234 |