Chemoinformaics analysis of PERULACTONE B
Molecular Weight | 488.621 | nRot | 4 |
Heavy Atom Molecular Weight | 448.301 | nRig | 27 |
Exact Molecular Weight | 488.277 | nRing | 5 |
Solubility: LogS | -3.209 | nHRing | 1 |
Solubility: LogP | 1.553 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 79.0457 |
nHD | 4 | BPOL | 43.6003 |
QED | 0.448 |
Synth | 5.661 |
Natural Product Likeliness | 2.705 |
NR-PPAR-gamma | 0.069 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.928 |
Pgp-sub | 0.059 |
HIA | 0.815 |
CACO-2 | -4.845 |
MDCK | 0.0000208 |
BBB | 0.998 |
PPB | 0.69202 |
VDSS | 0.816 |
FU | 0.24088 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.759 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.53 |
CYP3a4-sub | 0.931 |
CL | 4.439 |
T12 | 0.254 |
hERG | 0.187 |
Ames | 0.011 |
ROA | 0.56 |
SkinSen | 0.039 |
Carcinogencity | 0.781 |
EI | 0.006 |
Respiratory | 0.85 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.731332 |