Chemoinformaics analysis of Conophyllidine
Molecular Weight | 778.903 | nRot | 6 |
Heavy Atom Molecular Weight | 728.503 | nRig | 51 |
Exact Molecular Weight | 778.358 | nRing | 11 |
Solubility: LogS | -3.19 | nHRing | 7 |
Solubility: LogP | 3.356 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 44 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 118.438 |
nHD | 4 | BPOL | 65.1364 |
QED | 0.307 |
Synth | 7.091 |
Natural Product Likeliness | 1.809 |
NR-PPAR-gamma | 0.038 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.944 |
Pgp-sub | 0.823 |
HIA | 0.419 |
CACO-2 | -5.364 |
MDCK | 0.0000234 |
BBB | 0.105 |
PPB | 0.776391 |
VDSS | 1.273 |
FU | 0.212653 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.979 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.352 |
CYP2d6-inh | 0.049 |
CYP2d6-sub | 0.558 |
CYP3a4-inh | 0.77 |
CYP3a4-sub | 0.938 |
CL | 5.103 |
T12 | 0.031 |
hERG | 0.126 |
Ames | 0.031 |
ROA | 0.972 |
SkinSen | 0.005 |
Carcinogencity | 0.75 |
EI | 0.012 |
Respiratory | 0.848 |
NR-Aromatase | 0.5 |
Antiviral | Yes |
Prediction | 0.86483 |