Chemoinformaics analysis of 5-O-METHYLLERIDOL
Molecular Weight | 328.364 | nRot | 4 |
Heavy Atom Molecular Weight | 308.204 | nRig | 18 |
Exact Molecular Weight | 328.131 | nRing | 3 |
Solubility: LogS | -3.561 | nHRing | 1 |
Solubility: LogP | 2.884 | No. of Aliphatic Rings | 1 |
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 | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 49.0759 |
nHD | 1 | BPOL | 26.1401 |
QED | 0.933 |
Synth | 3.017 |
Natural Product Likeliness | 1.37 |
NR-PPAR-gamma | 0.14 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.187 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.759 |
MDCK | 0.0000139 |
BBB | 0.844 |
PPB | 0.931513 |
VDSS | 0.636 |
FU | 0.0531453 |
CYP1A2-inh | 0.219 |
CYP1A2-sub | 0.8 |
CYP2c19-inh | 0.826 |
CYP2c19-sub | 0.859 |
CYP2c9-inh | 0.612 |
CYP2c9-sub | 0.791 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.539 |
CYP3a4-inh | 0.604 |
CYP3a4-sub | 0.763 |
CL | 5.147 |
T12 | 0.27 |
hERG | 0.041 |
Ames | 0.152 |
ROA | 0.734 |
SkinSen | 0.613 |
Carcinogencity | 0.464 |
EI | 0.151 |
Respiratory | 0.171 |
NR-Aromatase | 0.607 |
Antiviral | Yes |
Prediction | 0.800477 |