Chemoinformaics analysis of ODORATINE
Molecular Weight | 155.241 | nRot | 0 |
Heavy Atom Molecular Weight | 138.105 | nRig | 7 |
Exact Molecular Weight | 155.131 | nRing | 1 |
Solubility: LogS | 0.862 | nHRing | 1 |
Solubility: LogP | 0.482 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.2675 |
nHD | 1 | BPOL | 18.4925 |
QED | 0.574 |
Synth | 3.08 |
Natural Product Likeliness | 0.293 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -4.608 |
MDCK | 0.0000235 |
BBB | 0.945 |
PPB | 0.234148 |
VDSS | 1.141 |
FU | 0.814992 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.49 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.476 |
CL | 6.101 |
T12 | 0.808 |
hERG | 0.005 |
Ames | 0.011 |
ROA | 0.019 |
SkinSen | 0.648 |
Carcinogencity | 0.129 |
EI | 0.175 |
Respiratory | 0.858 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.934014 |