Chemoinformaics analysis of ?-Bisabolol
Molecular Weight | 222.372 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 7 |
Exact Molecular Weight | 222.198 | nRing | 1 |
Solubility: LogS | -4.378 | nHRing | 0 |
Solubility: LogP | 5.182 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | 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 | 26 | 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 | 43.1886 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.706 |
Synth | 4.042 |
Natural Product Likeliness | 3.205 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.631 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.407 |
MDCK | 0.0000179 |
BBB | 0.446 |
PPB | 0.945515 |
VDSS | 3.345 |
FU | 0.0523631 |
CYP1A2-inh | 0.536 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.275 |
CYP2c19-sub | 0.816 |
CYP2c9-inh | 0.141 |
CYP2c9-sub | 0.725 |
CYP2d6-inh | 0.065 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.222 |
CL | 18.207 |
T12 | 0.138 |
hERG | 0.031 |
Ames | 0.003 |
ROA | 0.011 |
SkinSen | 0.926 |
Carcinogencity | 0.229 |
EI | 0.869 |
Respiratory | 0.022 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.792025 |