Chemoinformaics analysis of PHYSANOL A
Molecular Weight | 546.792 | nRot | 8 |
Heavy Atom Molecular Weight | 496.392 | nRig | 29 |
Exact Molecular Weight | 546.371 | nRing | 5 |
Solubility: LogS | -6.012 | nHRing | 0 |
Solubility: LogP | 6.591 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 96.6676 |
nHD | 1 | BPOL | 53.6324 |
QED | 0.264 |
Synth | 4.962 |
Natural Product Likeliness | 2.134 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.806 |
MDCK | 0.0000185 |
BBB | 0.653 |
PPB | 0.983507 |
VDSS | 1.587 |
FU | 0.00623795 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.223 |
CYP2c19-inh | 0.22 |
CYP2c19-sub | 0.33 |
CYP2c9-inh | 0.138 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.324 |
CYP3a4-inh | 0.488 |
CYP3a4-sub | 0.576 |
CL | 12.561 |
T12 | 0.011 |
hERG | 0.006 |
Ames | 0.014 |
ROA | 0.954 |
SkinSen | 0.041 |
Carcinogencity | 0.038 |
EI | 0.015 |
Respiratory | 0.819 |
NR-Aromatase | 0.83 |
Antiviral | Yes |
Prediction | 0.734114 |