Chemoinformaics analysis of PSEUDOPURPURIN
Molecular Weight | 300.222 | nRot | 1 |
Heavy Atom Molecular Weight | 292.158 | nRig | 20 |
Exact Molecular Weight | 300.027 | nRing | 3 |
Solubility: LogS | -3.955 | nHRing | 0 |
Solubility: LogP | 2.403 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 35.9983 |
nHD | 4 | BPOL | 10.6297 |
QED | 0.405 |
Synth | 3.093 |
Natural Product Likeliness | 0.744 |
NR-PPAR-gamma | 0.768 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.795 |
CACO-2 | -5.793 |
MDCK | 0.00000958 |
BBB | 0.019 |
PPB | 0.989648 |
VDSS | 0.368 |
FU | 0.0225339 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.525 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.138 |
CYP3a4-inh | 0.06 |
CYP3a4-sub | 0.132 |
CL | 0.872 |
T12 | 0.63 |
hERG | 0.007 |
Ames | 0.612 |
ROA | 0.214 |
SkinSen | 0.616 |
Carcinogencity | 0.219 |
EI | 0.298 |
Respiratory | 0.185 |
NR-Aromatase | 0.044 |
Antiviral | Yes |
Prediction | 0.758384 |