Chemoinformaics analysis of 2-O-CYCLOBUTYL 1-O-HEPTADECYL OXALATE
Molecular Weight | 382.585 | nRot | 17 |
Heavy Atom Molecular Weight | 340.249 | nRig | 3 |
Exact Molecular Weight | 382.308 | nRing | 1 |
Solubility: LogS | -4.397 | nHRing | 0 |
Solubility: LogP | 4.223 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | 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 | 69.6233 |
nHD | 0 | BPOL | 47.3427 |
QED | 0.482 |
Synth | 3.305 |
Natural Product Likeliness | 1.963 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.897 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.464 |
MDCK | 0.0000248 |
BBB | 0.419 |
PPB | 0.906477 |
VDSS | 1.625 |
FU | 0.108713 |
CYP1A2-inh | 0.499 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.495 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.166 |
CYP2c9-sub | 0.6 |
CYP2d6-inh | 0.13 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.698 |
CYP3a4-sub | 0.3 |
CL | 10.589 |
T12 | 0.487 |
hERG | 0.02 |
Ames | 0.004 |
ROA | 0.024 |
SkinSen | 0.91 |
Carcinogencity | 0.171 |
EI | 0.889 |
Respiratory | 0.147 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.654572 |