Chemoinformaics analysis of Bisabolene oxide
Molecular Weight | 276.288 | nRot | 0 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 276.1 | nRing | 3 |
Solubility: LogS | -3.462 | nHRing | 2 |
Solubility: LogP | 2.986 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
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 | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 39.7287 |
nHD | 1 | BPOL | 21.2593 |
QED | 0.723 |
Synth | 3.248 |
Natural Product Likeliness | 1.39 |
NR-PPAR-gamma | 0.972 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.001 |
HIA | 0.018 |
CACO-2 | -4.788 |
MDCK | 0.0000167 |
BBB | 0.018 |
PPB | 0.960786 |
VDSS | 0.582 |
FU | 0.0863022 |
CYP1A2-inh | 0.841 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.076 |
CYP2c19-sub | 0.188 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.44 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.149 |
CL | 8.567 |
T12 | 0.643 |
hERG | 0.008 |
Ames | 0.093 |
ROA | 0.138 |
SkinSen | 0.839 |
Carcinogencity | 0.101 |
EI | 0.382 |
Respiratory | 0.092 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.692784 |