Chemoinformaics analysis of cyclobutyl heptyl ester
Molecular Weight | 242.315 | nRot | 7 |
Heavy Atom Molecular Weight | 220.139 | nRig | 6 |
Exact Molecular Weight | 242.152 | nRing | 1 |
Solubility: LogS | -3.942 | nHRing | 0 |
Solubility: LogP | 4.071 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.5874 |
nHD | 0 | BPOL | 27.2786 |
QED | 0.391 |
Synth | 2.14 |
Natural Product Likeliness | 0.54 |
NR-PPAR-gamma | 0.586 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.902 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.561 |
MDCK | 0.0000355 |
BBB | 0.22 |
PPB | 0.950802 |
VDSS | 0.667 |
FU | 0.0304073 |
CYP1A2-inh | 0.553 |
CYP1A2-sub | 0.309 |
CYP2c19-inh | 0.759 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.579 |
CYP2c9-sub | 0.5 |
CYP2d6-inh | 0.082 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.134 |
CL | 10.432 |
T12 | 0.285 |
hERG | 0.101 |
Ames | 0.006 |
ROA | 0.006 |
SkinSen | 0.938 |
Carcinogencity | 0.114 |
EI | 0.988 |
Respiratory | 0.212 |
NR-Aromatase | 0.169 |
Antiviral | Yes |
Prediction | 0.711205 |