Chemoinformaics analysis of 1,2-Dimethyl-3-vinyl-1,4-cyclohexadiene
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 7 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -3.024 | nHRing | 0 |
Solubility: LogP | 3.306 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.483 |
Synth | 4.339 |
Natural Product Likeliness | 1.586 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.368 |
MDCK | 0.000028 |
BBB | 0.46 |
PPB | 0.930276 |
VDSS | 2.624 |
FU | 0.0519174 |
CYP1A2-inh | 0.696 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.503 |
CYP2c19-sub | 0.869 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.567 |
CYP2d6-inh | 0.067 |
CYP2d6-sub | 0.746 |
CYP3a4-inh | 0.689 |
CYP3a4-sub | 0.306 |
CL | 9.093 |
T12 | 0.412 |
hERG | 0.003 |
Ames | 0.02 |
ROA | 0.052 |
SkinSen | 0.045 |
Carcinogencity | 0.105 |
EI | 0.588 |
Respiratory | 0.102 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.950161 |