Chemoinformaics analysis of ODORATIN
Molecular Weight | 314.293 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.805 | nHRing | 1 |
Solubility: LogP | 2.57 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.772 |
Synth | 2.262 |
Natural Product Likeliness | 0.87 |
NR-PPAR-gamma | 0.455 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.97 |
HIA | 0.01 |
CACO-2 | -4.778 |
MDCK | 0.0000173 |
BBB | 0.037 |
PPB | 0.941716 |
VDSS | 0.478 |
FU | 0.0708626 |
CYP1A2-inh | 0.909 |
CYP1A2-sub | 0.935 |
CYP2c19-inh | 0.689 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.673 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.75 |
CYP2d6-sub | 0.905 |
CYP3a4-inh | 0.764 |
CYP3a4-sub | 0.247 |
CL | 7.309 |
T12 | 0.849 |
hERG | 0.036 |
Ames | 0.056 |
ROA | 0.169 |
SkinSen | 0.809 |
Carcinogencity | 0.181 |
EI | 0.915 |
Respiratory | 0.461 |
NR-Aromatase | 0.763 |
Antiviral | Yes |
Prediction | 0.861007 |