Chemoinformaics analysis of Ostruthin
Molecular Weight | 298.382 | nRot | 5 |
Heavy Atom Molecular Weight | 276.206 | nRig | 14 |
Exact Molecular Weight | 298.157 | nRing | 2 |
Solubility: LogS | -4.447 | nHRing | 1 |
Solubility: LogP | 5.594 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 48.8054 |
nHD | 1 | BPOL | 24.6746 |
QED | 0.641 |
Synth | 2.691 |
Natural Product Likeliness | 1.997 |
NR-PPAR-gamma | 0.182 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.938 |
Pgp-sub | 0.02 |
HIA | 0.005 |
CACO-2 | -4.729 |
MDCK | 0.0000214 |
BBB | 0.024 |
PPB | 0.91552 |
VDSS | 2.542 |
FU | 0.0693203 |
CYP1A2-inh | 0.97 |
CYP1A2-sub | 0.293 |
CYP2c19-inh | 0.935 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.797 |
CYP2c9-sub | 0.936 |
CYP2d6-inh | 0.837 |
CYP2d6-sub | 0.819 |
CYP3a4-inh | 0.61 |
CYP3a4-sub | 0.169 |
CL | 14.381 |
T12 | 0.318 |
hERG | 0.032 |
Ames | 0.013 |
ROA | 0.052 |
SkinSen | 0.441 |
Carcinogencity | 0.678 |
EI | 0.77 |
Respiratory | 0.104 |
NR-Aromatase | 0.243 |
Antiviral | Yes |
Prediction | 0.532894 |