Chemoinformaics analysis of Harpagide
Molecular Weight | 364.347 | nRot | 3 |
Heavy Atom Molecular Weight | 340.155 | nRig | 16 |
Exact Molecular Weight | 364.137 | nRing | 3 |
Solubility: LogS | -1.206 | nHRing | 2 |
Solubility: LogP | -1.643 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 49.073 |
nHD | 7 | BPOL | 29.285 |
QED | 0.267 |
Synth | 4.969 |
Natural Product Likeliness | 3.116 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.973 |
HIA | 0.576 |
CACO-2 | -6.005 |
MDCK | 0.000124964 |
BBB | 0.191 |
PPB | 0.184952 |
VDSS | 0.32 |
FU | 0.633987 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.094 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.018 |
CL | 1.248 |
T12 | 0.647 |
hERG | 0.081 |
Ames | 0.079 |
ROA | 0.024 |
SkinSen | 0.112 |
Carcinogencity | 0.94 |
EI | 0.036 |
Respiratory | 0.976 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.838011 |