Chemoinformaics analysis of Mitiphylline
Molecular Weight | 531.734 | nRot | 5 |
Heavy Atom Molecular Weight | 482.342 | nRig | 31 |
Exact Molecular Weight | 531.356 | nRing | 6 |
Solubility: LogS | -4.442 | nHRing | 2 |
Solubility: LogP | 4.672 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 90.3549 |
nHD | 2 | BPOL | 57.5391 |
QED | 0.441 |
Synth | 5.293 |
Natural Product Likeliness | 2.395 |
NR-PPAR-gamma | 0.221 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.06 |
Pgp-sub | 0.922 |
HIA | 0.022 |
CACO-2 | -5.124 |
MDCK | 0.0000122 |
BBB | 0.118 |
PPB | 0.926202 |
VDSS | 1.133 |
FU | 0.0571638 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.786 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.793 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.695 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.727 |
CL | 7.957 |
T12 | 0.077 |
hERG | 0.828 |
Ames | 0.023 |
ROA | 0.76 |
SkinSen | 0.909 |
Carcinogencity | 0.171 |
EI | 0.007 |
Respiratory | 0.912 |
NR-Aromatase | 0.674 |
Antiviral | Yes |
Prediction | 0.618403 |