Chemoinformaics analysis of 1-(1,3-Dimethyl-3-cyclohexen-1-yl)ethanone
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.649 | nHRing | 0 |
Solubility: LogP | 2.385 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | 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 | 16 | 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 | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.528 |
Synth | 3.537 |
Natural Product Likeliness | 2.095 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.429 |
MDCK | 0.000022 |
BBB | 0.358 |
PPB | 0.862246 |
VDSS | 1.082 |
FU | 0.223074 |
CYP1A2-inh | 0.13 |
CYP1A2-sub | 0.753 |
CYP2c19-inh | 0.216 |
CYP2c19-sub | 0.907 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.746 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.271 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.251 |
CL | 12.98 |
T12 | 0.809 |
hERG | 0.008 |
Ames | 0.007 |
ROA | 0.054 |
SkinSen | 0.153 |
Carcinogencity | 0.868 |
EI | 0.903 |
Respiratory | 0.073 |
NR-Aromatase | 0.019 |
Antiviral | No |
Prediction | 0.91813 |