Chemoinformaics analysis of catunaroside H
Molecular Weight | 1121.27 | nRot | 12 |
Heavy Atom Molecular Weight | 1032.57 | nRig | 51 |
Exact Molecular Weight | 1120.57 | nRing | 9 |
Solubility: LogS | -2.682 | nHRing | 4 |
Solubility: LogP | 1.532 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 166 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 168.106 |
nHD | 15 | BPOL | 103.038 |
QED | 0.052 |
Synth | 6.852 |
Natural Product Likeliness | 1.897 |
NR-PPAR-gamma | 0.036 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.835 |
Pgp-sub | 0.127 |
HIA | 0.997 |
CACO-2 | -6.393 |
MDCK | 0.000259202 |
BBB | 0.098 |
PPB | 0.634421 |
VDSS | 0.003 |
FU | 0.147926 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.044 |
CYP3a4-inh | 0.028 |
CYP3a4-sub | 0.003 |
CL | 0.253 |
T12 | 0.754 |
hERG | 0.107 |
Ames | 0.062 |
ROA | 0.079 |
SkinSen | 0.019 |
Carcinogencity | 0.007 |
EI | 0.005 |
Respiratory | 0.05 |
NR-Aromatase | 0.695 |
Antiviral | Yes |
Prediction | 0.823567 |