Chemoinformaics analysis of 2-Cyclohexene-1-carboxylic acid
Molecular Weight | 126.155 | nRot | 1 |
Heavy Atom Molecular Weight | 116.075 | nRig | 7 |
Exact Molecular Weight | 126.068 | nRing | 1 |
Solubility: LogS | -1.637 | nHRing | 0 |
Solubility: LogP | 1.655 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 19.9619 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.579 |
Synth | 2.434 |
Natural Product Likeliness | 0.825 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.771 |
MDCK | 0.0000275 |
BBB | 0.586 |
PPB | 0.595099 |
VDSS | 0.345 |
FU | 0.485857 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.253 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.405 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.277 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.07 |
CL | 2.215 |
T12 | 0.841 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.142 |
SkinSen | 0.946 |
Carcinogencity | 0.204 |
EI | 0.993 |
Respiratory | 0.525 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.948151 |