Chemoinformaics analysis of 2-O-CYCLOBUTYL 1-O-OCTADECYL OXALATE
Molecular Weight | 396.612 | nRot | 18 |
Heavy Atom Molecular Weight | 352.26 | nRig | 1 |
Exact Molecular Weight | 396.324 | nRing | 1 |
Solubility: LogS | -1.739 | nHRing | 0 |
Solubility: LogP | 2.149 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 72.6269 |
nHD | 0 | BPOL | 49.3491 |
QED | 0.568 |
Synth | 2.06 |
Natural Product Likeliness | 1.085 |
NR-PPAR-gamma | 0.077 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.286 |
MDCK | 0.0000304 |
BBB | 0.998 |
PPB | 0.468367 |
VDSS | 0.927 |
FU | 0.559859 |
CYP1A2-inh | 0.536 |
CYP1A2-sub | 0.732 |
CYP2c19-inh | 0.156 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.225 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.392 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.207 |
CL | 10.247 |
T12 | 0.877 |
hERG | 0.014 |
Ames | 0.015 |
ROA | 0.039 |
SkinSen | 0.148 |
Carcinogencity | 0.037 |
EI | 0.982 |
Respiratory | 0.078 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.618114 |