Chemoinformaics analysis of 2-BENZOXAZOLINONE
Molecular Weight | 135.122 | nRot | 0 |
Heavy Atom Molecular Weight | 130.082 | nRig | 11 |
Exact Molecular Weight | 135.032 | nRing | 2 |
Solubility: LogS | -1.841 | nHRing | 1 |
Solubility: LogP | 1.203 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 17.728 |
nHD | 1 | BPOL | 8.19003 |
QED | 0.588 |
Synth | 2.021 |
Natural Product Likeliness | -0.471 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.064 |
HIA | 0.007 |
CACO-2 | -4.726 |
MDCK | 0.00003 |
BBB | 0.219 |
PPB | 0.551199 |
VDSS | 0.542 |
FU | 0.295966 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.914 |
CYP2c19-inh | 0.334 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.044 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.239 |
CL | 8.538 |
T12 | 0.866 |
hERG | 0.01 |
Ames | 0.015 |
ROA | 0.064 |
SkinSen | 0.433 |
Carcinogencity | 0.815 |
EI | 0.981 |
Respiratory | 0.038 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.704435 |