Chemoinformaics analysis of Allo-Matatabiol
Molecular Weight | 168.236 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 10 |
Exact Molecular Weight | 168.115 | nRing | 2 |
Solubility: LogS | -1.671 | nHRing | 1 |
Solubility: LogP | 1.011 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 1 | BPOL | 17.7873 |
QED | 0.553 |
Synth | 4.41 |
Natural Product Likeliness | 2.62 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.429 |
HIA | 0.007 |
CACO-2 | -4.65 |
MDCK | 0.0000164 |
BBB | 0.89 |
PPB | 0.544461 |
VDSS | 1.393 |
FU | 0.322615 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.186 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.147 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.589 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.352 |
CL | 8.185 |
T12 | 0.432 |
hERG | 0.02 |
Ames | 0.282 |
ROA | 0.106 |
SkinSen | 0.194 |
Carcinogencity | 0.823 |
EI | 0.631 |
Respiratory | 0.471 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.94285 |