Chemoinformaics analysis of Piscrocin B
Molecular Weight | 330.377 | nRot | 4 |
Heavy Atom Molecular Weight | 304.169 | nRig | 13 |
Exact Molecular Weight | 330.168 | nRing | 2 |
Solubility: LogS | -1.322 | nHRing | 1 |
Solubility: LogP | -0.156 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 49.6706 |
nHD | 4 | BPOL | 30.4234 |
QED | 0.514 |
Synth | 4.319 |
Natural Product Likeliness | 2.715 |
NR-PPAR-gamma | 0.256 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.368 |
HIA | 0.887 |
CACO-2 | -5.094 |
MDCK | 0.000489016 |
BBB | 0.338 |
PPB | 0.318185 |
VDSS | 0.965 |
FU | 0.640888 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.782 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.495 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.265 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.063 |
CL | 1.368 |
T12 | 0.514 |
hERG | 0.007 |
Ames | 0.811 |
ROA | 0.036 |
SkinSen | 0.03 |
Carcinogencity | 0.098 |
EI | 0.011 |
Respiratory | 0.717 |
NR-Aromatase | 0.198 |
Antiviral | Yes |
Prediction | 0.790152 |