Chemoinformaics analysis of 1-Bisabolone
Molecular Weight | 220.356 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 18 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -3.531 | nHRing | 0 |
Solubility: LogP | 2.864 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 0 | BPOL | 24.945 |
QED | 0.751 |
Synth | 2.364 |
Natural Product Likeliness | 1.257 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.001 |
HIA | 0.013 |
CACO-2 | -4.745 |
MDCK | 0.0000226 |
BBB | 0.008 |
PPB | 0.913119 |
VDSS | 0.792 |
FU | 0.127901 |
CYP1A2-inh | 0.653 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.524 |
CYP2c19-sub | 0.091 |
CYP2c9-inh | 0.771 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.42 |
CYP2d6-sub | 0.487 |
CYP3a4-inh | 0.572 |
CYP3a4-sub | 0.246 |
CL | 3.916 |
T12 | 0.839 |
hERG | 0.143 |
Ames | 0.452 |
ROA | 0.284 |
SkinSen | 0.223 |
Carcinogencity | 0.067 |
EI | 0.732 |
Respiratory | 0.072 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.826452 |