Chemoinformaics analysis of Hydnocarpic acid
Molecular Weight | 252.398 | nRot | 11 |
Heavy Atom Molecular Weight | 224.174 | nRig | 6 |
Exact Molecular Weight | 252.209 | nRing | 1 |
Solubility: LogS | -4.461 | nHRing | 0 |
Solubility: LogP | 5.979 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 46.9942 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.418 |
Synth | 2.711 |
Natural Product Likeliness | 1.254 |
NR-PPAR-gamma | 0.979 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.939 |
MDCK | 0.0000311 |
BBB | 0.277 |
PPB | 0.983028 |
VDSS | 0.589 |
FU | 0.0111594 |
CYP1A2-inh | 0.167 |
CYP1A2-sub | 0.325 |
CYP2c19-inh | 0.065 |
CYP2c19-sub | 0.189 |
CYP2c9-inh | 0.317 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.259 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.038 |
CL | 1.957 |
T12 | 0.651 |
hERG | 0.015 |
Ames | 0.007 |
ROA | 0.017 |
SkinSen | 0.925 |
Carcinogencity | 0.127 |
EI | 0.976 |
Respiratory | 0.832 |
NR-Aromatase | 0.067 |
Antiviral | Yes |
Prediction | 0.734172 |