Chemoinformaics analysis of (E)-SUBERENOL
Molecular Weight | 260.289 | nRot | 3 |
Heavy Atom Molecular Weight | 244.161 | nRig | 13 |
Exact Molecular Weight | 260.105 | nRing | 2 |
Solubility: LogS | -3.019 | nHRing | 1 |
Solubility: LogP | 2.308 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
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 | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 38.9267 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.862 |
Synth | 2.569 |
Natural Product Likeliness | 1.281 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.826 |
Pgp-sub | 0.14 |
HIA | 0.007 |
CACO-2 | -4.638 |
MDCK | 0.0000182 |
BBB | 0.173 |
PPB | 0.8675 |
VDSS | 0.86 |
FU | 0.128006 |
CYP1A2-inh | 0.946 |
CYP1A2-sub | 0.877 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.494 |
CYP2c9-inh | 0.176 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.627 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.392 |
CL | 11.14 |
T12 | 0.699 |
hERG | 0.075 |
Ames | 0.02 |
ROA | 0.048 |
SkinSen | 0.501 |
Carcinogencity | 0.865 |
EI | 0.844 |
Respiratory | 0.031 |
NR-Aromatase | 0.126 |
Antiviral | Yes |
Prediction | 0.662317 |