Chemoinformaics analysis of tetraphylline
Molecular Weight | 382.46 | nRot | 2 |
Heavy Atom Molecular Weight | 356.252 | nRig | 26 |
Exact Molecular Weight | 382.189 | nRing | 5 |
Solubility: LogS | -3.506 | nHRing | 4 |
Solubility: LogP | 3.445 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 4 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 59.4846 |
nHD | 1 | BPOL | 34.4394 |
QED | 0.809 |
Synth | 3.992 |
Natural Product Likeliness | 1.307 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.347 |
Pgp-sub | 0.001 |
HIA | 0.007 |
CACO-2 | -4.901 |
MDCK | 0.0000153 |
BBB | 0.992 |
PPB | 0.881068 |
VDSS | 1.692 |
FU | 0.113786 |
CYP1A2-inh | 0.76 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.491 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.222 |
CYP2c9-sub | 0.473 |
CYP2d6-inh | 0.928 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.867 |
CYP3a4-sub | 0.918 |
CL | 4.952 |
T12 | 0.211 |
hERG | 0.953 |
Ames | 0.801 |
ROA | 0.957 |
SkinSen | 0.144 |
Carcinogencity | 0.97 |
EI | 0.012 |
Respiratory | 0.973 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.653709 |