Chemoinformaics analysis of Barakol
Molecular Weight | 232.235 | nRot | 0 |
Heavy Atom Molecular Weight | 220.139 | nRig | 15 |
Exact Molecular Weight | 232.074 | nRing | 3 |
Solubility: LogS | -2.745 | nHRing | 2 |
Solubility: LogP | 2.431 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 32.9195 |
nHD | 2 | BPOL | 15.5105 |
QED | 0.72 |
Synth | 4.205 |
Natural Product Likeliness | 2.533 |
NR-PPAR-gamma | 0.238 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.213 |
HIA | 0.035 |
CACO-2 | -4.888 |
MDCK | 0.0000206 |
BBB | 0.407 |
PPB | 0.659461 |
VDSS | 2.723 |
FU | 0.275084 |
CYP1A2-inh | 0.714 |
CYP1A2-sub | 0.582 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.501 |
CYP2c9-inh | 0.099 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.582 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.415 |
CL | 8.475 |
T12 | 0.902 |
hERG | 0.047 |
Ames | 0.224 |
ROA | 0.521 |
SkinSen | 0.927 |
Carcinogencity | 0.765 |
EI | 0.721 |
Respiratory | 0.757 |
NR-Aromatase | 0.558 |
Antiviral | No |
Prediction | 0.653306 |