Chemoinformaics analysis of 5-(2-CYCLOHEXYLETHYL)-2-PYRIDINECARBOXYLIC ACID
Molecular Weight | 233.311 | nRot | 4 |
Heavy Atom Molecular Weight | 214.159 | nRig | 13 |
Exact Molecular Weight | 233.142 | nRing | 2 |
Solubility: LogS | -3.086 | nHRing | 1 |
Solubility: LogP | 3.884 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 38.7531 |
nHD | 1 | BPOL | 21.0689 |
QED | 0.868 |
Synth | 1.993 |
Natural Product Likeliness | -0.083 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.728 |
MDCK | 0.0000214 |
BBB | 0.241 |
PPB | 0.944134 |
VDSS | 0.296 |
FU | 0.0147388 |
CYP1A2-inh | 0.207 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.403 |
CYP2c9-sub | 0.53 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.046 |
CL | 1.139 |
T12 | 0.431 |
hERG | 0.176 |
Ames | 0.003 |
ROA | 0.56 |
SkinSen | 0.25 |
Carcinogencity | 0.072 |
EI | 0.867 |
Respiratory | 0.92 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.725676 |