Chemoinformaics analysis of METHYL CYCLOHEXANECARBOXYLATE
Molecular Weight | 142.198 | nRot | 1 |
Heavy Atom Molecular Weight | 128.086 | nRig | 7 |
Exact Molecular Weight | 142.099 | nRing | 1 |
Solubility: LogS | -2.228 | nHRing | 0 |
Solubility: LogP | 2.37 | 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 | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 24.2991 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.521 |
Synth | 1.667 |
Natural Product Likeliness | -0.234 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.002 |
CACO-2 | -4.459 |
MDCK | 0.0000322 |
BBB | 0.997 |
PPB | 0.378421 |
VDSS | 0.905 |
FU | 0.682818 |
CYP1A2-inh | 0.817 |
CYP1A2-sub | 0.872 |
CYP2c19-inh | 0.518 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.118 |
CYP2c9-sub | 0.677 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.441 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.21 |
CL | 7.295 |
T12 | 0.642 |
hERG | 0.035 |
Ames | 0.126 |
ROA | 0.067 |
SkinSen | 0.865 |
Carcinogencity | 0.342 |
EI | 0.976 |
Respiratory | 0.517 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.957664 |