Chemoinformaics analysis of RADERMACHOL
Molecular Weight | 368.388 | nRot | 1 |
Heavy Atom Molecular Weight | 352.26 | nRig | 28 |
Exact Molecular Weight | 368.105 | nRing | 5 |
Solubility: LogS | -4.61 | nHRing | 1 |
Solubility: LogP | 6.002 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 4 | No. of Arom Bond | 22 |
nHA | 4 | APOL | 53.9567 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.448 |
Synth | 3.012 |
Natural Product Likeliness | 0.78 |
NR-PPAR-gamma | 0.887 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.047 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -5.055 |
MDCK | 0.0000156 |
BBB | 0.01 |
PPB | 0.941078 |
VDSS | 0.425 |
FU | 0.083616 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.743 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.245 |
CYP2d6-sub | 0.253 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.079 |
CL | 1.329 |
T12 | 0.162 |
hERG | 0.001 |
Ames | 0.788 |
ROA | 0.196 |
SkinSen | 0.935 |
Carcinogencity | 0.91 |
EI | 0.892 |
Respiratory | 0.44 |
NR-Aromatase | 0.904 |
Antiviral | No |
Prediction | 0.534598 |