Chemoinformaics analysis of Oxopurpureine
Molecular Weight | 381.384 | nRot | 5 |
Heavy Atom Molecular Weight | 362.232 | nRig | 21 |
Exact Molecular Weight | 381.121 | nRing | 4 |
Solubility: LogS | -5.055 | nHRing | 1 |
Solubility: LogP | 2.941 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 53.6511 |
nHD | 0 | BPOL | 29.7489 |
QED | 0.524 |
Synth | 2.609 |
Natural Product Likeliness | 1.019 |
NR-PPAR-gamma | 0.075 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.982 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.697 |
MDCK | 0.000036 |
BBB | 0.062 |
PPB | 0.755507 |
VDSS | 0.718 |
FU | 0.191991 |
CYP1A2-inh | 0.233 |
CYP1A2-sub | 0.987 |
CYP2c19-inh | 0.293 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.311 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.88 |
CYP3a4-inh | 0.49 |
CYP3a4-sub | 0.801 |
CL | 5.107 |
T12 | 0.305 |
hERG | 0.209 |
Ames | 0.453 |
ROA | 0.475 |
SkinSen | 0.033 |
Carcinogencity | 0.062 |
EI | 0.047 |
Respiratory | 0.785 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.654828 |