Chemoinformaics analysis of (3s,4r)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexanone
Molecular Weight | 178.275 | nRot | 2 |
Heavy Atom Molecular Weight | 160.131 | nRig | 9 |
Exact Molecular Weight | 178.136 | nRing | 1 |
Solubility: LogS | -2.784 | nHRing | 0 |
Solubility: LogP | 2.329 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 32.8443 |
nHD | 0 | BPOL | 18.9257 |
QED | 0.594 |
Synth | 4.034 |
Natural Product Likeliness | 2.976 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.846 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.509 |
MDCK | 0.000023 |
BBB | 0.951 |
PPB | 0.608807 |
VDSS | 1.276 |
FU | 0.440263 |
CYP1A2-inh | 0.077 |
CYP1A2-sub | 0.612 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.292 |
CL | 6.957 |
T12 | 0.8 |
hERG | 0.013 |
Ames | 0.025 |
ROA | 0.044 |
SkinSen | 0.331 |
Carcinogencity | 0.825 |
EI | 0.981 |
Respiratory | 0.948 |
NR-Aromatase | 0.043 |
Antiviral | No |
Prediction | 0.783394 |