Chemoinformaics analysis of PSEUDACONITINE
Molecular Weight | 689.799 | nRot | 11 |
Heavy Atom Molecular Weight | 638.391 | nRig | 32 |
Exact Molecular Weight | 689.341 | nRing | 7 |
Solubility: LogS | -3.904 | nHRing | 1 |
Solubility: LogP | 1.527 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 104.85 |
nHD | 2 | BPOL | 68.4976 |
QED | 0.325 |
Synth | 7.237 |
Natural Product Likeliness | 2.716 |
NR-PPAR-gamma | 0.002 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.888 |
HIA | 0.891 |
CACO-2 | -5.267 |
MDCK | 0.0000732 |
BBB | 0.062 |
PPB | 0.217079 |
VDSS | 0.811 |
FU | 0.533558 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.558 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.03 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.479 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.673 |
CL | 8.654 |
T12 | 0.024 |
hERG | 0.261 |
Ames | 0.049 |
ROA | 0.908 |
SkinSen | 0.01 |
Carcinogencity | 0.01 |
EI | 0.003 |
Respiratory | 0.978 |
NR-Aromatase | 0.166 |
Antiviral | Yes |
Prediction | 0.943103 |