Chemoinformaics analysis of Anhydrobarakol
Molecular Weight | 214.22 | nRot | 0 |
Heavy Atom Molecular Weight | 204.14 | nRig | 16 |
Exact Molecular Weight | 214.063 | nRing | 3 |
Solubility: LogS | -3.58 | nHRing | 2 |
Solubility: LogP | 3.057 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 13 |
No. of Oxygen atom | 3 | No. of Arom Bond | 15 |
nHA | 3 | APOL | 30.7839 |
nHD | 0 | BPOL | 14.3721 |
QED | 0.577 |
Synth | 2.846 |
Natural Product Likeliness | 1.064 |
NR-PPAR-gamma | 0.689 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.995 |
HIA | 0.005 |
CACO-2 | -4.763 |
MDCK | 0.0000165 |
BBB | 0.023 |
PPB | 0.787753 |
VDSS | 0.859 |
FU | 0.132661 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.771 |
CYP2c19-sub | 0.529 |
CYP2c9-inh | 0.43 |
CYP2c9-sub | 0.856 |
CYP2d6-inh | 0.598 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.373 |
CL | 7.252 |
T12 | 0.535 |
hERG | 0.01 |
Ames | 0.476 |
ROA | 0.093 |
SkinSen | 0.575 |
Carcinogencity | 0.686 |
EI | 0.978 |
Respiratory | 0.265 |
NR-Aromatase | 0.706 |
Antiviral | Yes |
Prediction | 0.694922 |