Chemoinformaics analysis of acetic acid-cyclohexyl-ester
Molecular Weight | 250.363 | nRot | 4 |
Heavy Atom Molecular Weight | 232.219 | nRig | 13 |
Exact Molecular Weight | 250.103 | nRing | 2 |
Solubility: LogS | -4.47 | nHRing | 0 |
Solubility: LogP | 4.027 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 39.8863 |
nHD | 0 | BPOL | 23.1217 |
QED | 0.602 |
Synth | 1.898 |
Natural Product Likeliness | -0.655 |
NR-PPAR-gamma | 0.907 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.469 |
MDCK | 0.0000261 |
BBB | 0.898 |
PPB | 0.96257 |
VDSS | 1.032 |
FU | 0.0236891 |
CYP1A2-inh | 0.847 |
CYP1A2-sub | 0.195 |
CYP2c19-inh | 0.843 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.768 |
CYP2c9-sub | 0.158 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.364 |
CYP3a4-sub | 0.242 |
CL | 9.858 |
T12 | 0.445 |
hERG | 0.457 |
Ames | 0.176 |
ROA | 0.062 |
SkinSen | 0.948 |
Carcinogencity | 0.509 |
EI | 0.991 |
Respiratory | 0.855 |
NR-Aromatase | 0.068 |
Antiviral | Yes |
Prediction | 0.706952 |