Chemoinformaics analysis of Murrayanol
Molecular Weight | 363.501 | nRot | 6 |
Heavy Atom Molecular Weight | 334.269 | nRig | 17 |
Exact Molecular Weight | 363.22 | nRing | 3 |
Solubility: LogS | -4.155 | nHRing | 1 |
Solubility: LogP | 6.917 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 62.121 |
nHD | 2 | BPOL | 31.399 |
QED | 0.486 |
Synth | 2.77 |
Natural Product Likeliness | 1.606 |
NR-PPAR-gamma | 0.728 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.965 |
Pgp-sub | 0.056 |
HIA | 0.016 |
CACO-2 | -5.12 |
MDCK | 0.0000134 |
BBB | 0.013 |
PPB | 0.981339 |
VDSS | 1.795 |
FU | 0.0176179 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.779 |
CYP2c19-inh | 0.901 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.912 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.389 |
CYP3a4-sub | 0.191 |
CL | 6.43 |
T12 | 0.151 |
hERG | 0.069 |
Ames | 0.046 |
ROA | 0.053 |
SkinSen | 0.95 |
Carcinogencity | 0.097 |
EI | 0.924 |
Respiratory | 0.932 |
NR-Aromatase | 0.893 |
Antiviral | No |
Prediction | 0.735627 |