Chemoinformaics analysis of 2,5-Cyclohexadien-1-one, 4-ethyl-3,4-dimethyl-
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 23 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -9.587 | nHRing | 0 |
Solubility: LogP | 19.482 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.035 |
Synth | 4.921 |
Natural Product Likeliness | 0.766 |
NR-PPAR-gamma | 0.809 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.458 |
HIA | 0.062 |
CACO-2 | -5.582 |
MDCK | 0.00000108 |
BBB | 0.001 |
PPB | 1.15892 |
VDSS | 10.248 |
FU | 0.00163024 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.76 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.332 |
CYP2d6-sub | 0.966 |
CYP3a4-inh | 0.163 |
CYP3a4-sub | 0.82 |
CL | 1.363 |
T12 | 0.001 |
hERG | 0.838 |
Ames | 0.122 |
ROA | 0.093 |
SkinSen | 0.996 |
Carcinogencity | 0.013 |
EI | 0.005 |
Respiratory | 0.181 |
NR-Aromatase | 0.98 |
Antiviral | No |
Prediction | 0.923282 |