Chemoinformaics analysis of Conophylline
Molecular Weight | 794.902 | nRot | 6 |
Heavy Atom Molecular Weight | 744.502 | nRig | 53 |
Exact Molecular Weight | 794.353 | nRing | 12 |
Solubility: LogS | -3.252 | nHRing | 8 |
Solubility: LogP | 3.045 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 44 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 119.24 |
nHD | 4 | BPOL | 66.8724 |
QED | 0.319 |
Synth | 7.261 |
Natural Product Likeliness | 1.729 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.918 |
Pgp-sub | 0.73 |
HIA | 0.191 |
CACO-2 | -5.421 |
MDCK | 0.0000375 |
BBB | 0.092 |
PPB | 0.783706 |
VDSS | 1.405 |
FU | 0.183386 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.039 |
CYP2c9-sub | 0.265 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.56 |
CYP3a4-inh | 0.59 |
CYP3a4-sub | 0.942 |
CL | 5.96 |
T12 | 0.024 |
hERG | 0.076 |
Ames | 0.044 |
ROA | 0.995 |
SkinSen | 0.01 |
Carcinogencity | 0.414 |
EI | 0.016 |
Respiratory | 0.878 |
NR-Aromatase | 0.638 |
Antiviral | Yes |
Prediction | 0.804007 |