Chemoinformaics analysis of OXOLANE
Molecular Weight | 72.107 | nRot | 0 |
Heavy Atom Molecular Weight | 64.043 | nRig | 44 |
Exact Molecular Weight | 72.0575 | nRing | 1 |
Solubility: LogS | -6.501 | nHRing | 1 |
Solubility: LogP | 6.243 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 12.8163 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.244 |
Synth | 5.937 |
Natural Product Likeliness | 2.251 |
NR-PPAR-gamma | 0.062 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.058 |
HIA | 0.007 |
CACO-2 | -5.749 |
MDCK | 0.0000128 |
BBB | 0.049 |
PPB | 0.832814 |
VDSS | 0.694 |
FU | 0.0882242 |
CYP1A2-inh | 0.104 |
CYP1A2-sub | 0.911 |
CYP2c19-inh | 0.146 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.381 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.944 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.943 |
CL | 5.807 |
T12 | 0.151 |
hERG | 0.965 |
Ames | 0.156 |
ROA | 0.245 |
SkinSen | 0.892 |
Carcinogencity | 0.05 |
EI | 0.004 |
Respiratory | 0.389 |
NR-Aromatase | 0.509 |
Antiviral | No |
Prediction | 0.960861 |