Chemoinformaics analysis of Hop-21(22)-ene solution
Molecular Weight | 410.73 | nRot | 0 |
Heavy Atom Molecular Weight | 360.33 | nRig | 26 |
Exact Molecular Weight | 410.391 | nRing | 5 |
Solubility: LogS | -7.458 | nHRing | 0 |
Solubility: LogP | 8.006 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 83.4397 |
nHD | 0 | BPOL | 50.1604 |
QED | 0.349 |
Synth | 4.57 |
Natural Product Likeliness | 2.352 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -5.084 |
MDCK | 0.00000732 |
BBB | 0.019 |
PPB | 0.93708 |
VDSS | 2.961 |
FU | 0.0179158 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.419 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.085 |
CYP2c9-sub | 0.651 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.788 |
CYP3a4-inh | 0.236 |
CYP3a4-sub | 0.373 |
CL | 4.607 |
T12 | 0.036 |
hERG | 0.094 |
Ames | 0.001 |
ROA | 0.075 |
SkinSen | 0.675 |
Carcinogencity | 0.012 |
EI | 0.902 |
Respiratory | 0.373 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.660235 |