Chemoinformaics analysis of GARDENOLIC-ACID
Molecular Weight | 184.191 | nRot | 2 |
Heavy Atom Molecular Weight | 172.095 | nRig | 10 |
Exact Molecular Weight | 184.074 | nRing | 2 |
Solubility: LogS | -1.219 | nHRing | 1 |
Solubility: LogP | -0.885 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 26.2395 |
nHD | 2 | BPOL | 14.6425 |
QED | 0.614 |
Synth | 4.233 |
Natural Product Likeliness | 2.272 |
NR-PPAR-gamma | 0.756 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.016 |
CACO-2 | -5.499 |
MDCK | 0.0000966 |
BBB | 0.115 |
PPB | 0.410519 |
VDSS | 0.397 |
FU | 0.61485 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.733 |
CYP2d6-inh | 0.054 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.071 |
CL | 1.975 |
T12 | 0.804 |
hERG | 0.004 |
Ames | 0.161 |
ROA | 0.666 |
SkinSen | 0.166 |
Carcinogencity | 0.933 |
EI | 0.905 |
Respiratory | 0.58 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.904445 |