Chemoinformaics analysis of 7-deoxyloganic-acid
Molecular Weight | 296.278 | nRot | 2 |
Heavy Atom Molecular Weight | 284.182 | nRig | 21 |
Exact Molecular Weight | 296.068 | nRing | 4 |
Solubility: LogS | -3.981 | nHRing | 1 |
Solubility: LogP | 4.24 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 40.4015 |
nHD | 1 | BPOL | 18.1145 |
QED | 0.734 |
Synth | 2.257 |
Natural Product Likeliness | 0.52 |
NR-PPAR-gamma | 0.808 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.786 |
MDCK | 0.000023 |
BBB | 0.123 |
PPB | 0.930404 |
VDSS | 0.514 |
FU | 0.0261518 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.49 |
CYP2c9-sub | 0.338 |
CYP2d6-inh | 0.801 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.353 |
CYP3a4-sub | 0.06 |
CL | 8.177 |
T12 | 0.374 |
hERG | 0.161 |
Ames | 0.115 |
ROA | 0.02 |
SkinSen | 0.671 |
Carcinogencity | 0.94 |
EI | 0.792 |
Respiratory | 0.942 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.723848 |