Chemoinformaics analysis of Cyclohexene, 1-methyl-4-(1-methylethyl)-
Molecular Weight | 138.254 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 138.141 | nRing | 1 |
Solubility: LogS | -4.502 | nHRing | 0 |
Solubility: LogP | 4.562 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | 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 | 18 | 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 | 28.7023 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.487 |
Synth | 3.095 |
Natural Product Likeliness | 2.273 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.244 |
MDCK | 0.0000183 |
BBB | 0.703 |
PPB | 0.963526 |
VDSS | 3.763 |
FU | 0.0344763 |
CYP1A2-inh | 0.712 |
CYP1A2-sub | 0.538 |
CYP2c19-inh | 0.246 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.389 |
CYP2c9-sub | 0.78 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.244 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.317 |
CL | 13.81 |
T12 | 0.211 |
hERG | 0.017 |
Ames | 0.008 |
ROA | 0.015 |
SkinSen | 0.507 |
Carcinogencity | 0.571 |
EI | 0.985 |
Respiratory | 0.044 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.948147 |