Chemoinformaics analysis of HIBISCUS-ACID
Molecular Weight | 190.107 | nRot | 2 |
Heavy Atom Molecular Weight | 184.059 | nRig | 8 |
Exact Molecular Weight | 190.011 | nRing | 1 |
Solubility: LogS | -0.464 | nHRing | 1 |
Solubility: LogP | -0.361 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 19.6348 |
nHD | 3 | BPOL | 10.3592 |
QED | 0.439 |
Synth | 3.919 |
Natural Product Likeliness | 1.906 |
NR-PPAR-gamma | 0.047 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.025 |
HIA | 0.055 |
CACO-2 | -6.105 |
MDCK | 0.0020509 |
BBB | 0.317 |
PPB | 0.13659 |
VDSS | 0.24 |
FU | 0.7414 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.396 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.007 |
CL | 2.063 |
T12 | 0.883 |
hERG | 0.009 |
Ames | 0.026 |
ROA | 0.026 |
SkinSen | 0.283 |
Carcinogencity | 0.009 |
EI | 0.806 |
Respiratory | 0.03 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.857582 |