Chemoinformaics analysis of 1-ETHENYL-1,4-BIS(4-METHYLPENT-3-ENYL)CYCLOHEXANE
Molecular Weight | 274.492 | nRot | 7 |
Heavy Atom Molecular Weight | 240.22 | nRig | 18 |
Exact Molecular Weight | 274.266 | nRing | 1 |
Solubility: LogS | -3.869 | nHRing | 0 |
Solubility: LogP | 3.099 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 56.071 |
nHD | 0 | BPOL | 34.109 |
QED | 0.677 |
Synth | 2.441 |
Natural Product Likeliness | 1.456 |
NR-PPAR-gamma | 0.953 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.996 |
MDCK | 0.000014 |
BBB | 0.005 |
PPB | 0.933062 |
VDSS | 0.714 |
FU | 0.108145 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.334 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.769 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.435 |
CYP2d6-sub | 0.324 |
CYP3a4-inh | 0.365 |
CYP3a4-sub | 0.144 |
CL | 4.513 |
T12 | 0.798 |
hERG | 0.019 |
Ames | 0.704 |
ROA | 0.152 |
SkinSen | 0.626 |
Carcinogencity | 0.126 |
EI | 0.828 |
Respiratory | 0.171 |
NR-Aromatase | 0.926 |
Antiviral | Yes |
Prediction | 0.730137 |