Chemoinformaics analysis of Zanthoamide A
Molecular Weight | 321.417 | nRot | 10 |
Heavy Atom Molecular Weight | 294.201 | nRig | 6 |
Exact Molecular Weight | 321.194 | nRing | 0 |
Solubility: LogS | -1.484 | nHRing | 0 |
Solubility: LogP | 0.486 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 52.3714 |
nHD | 3 | BPOL | 29.3926 |
QED | 0.452 |
Synth | 3.072 |
Natural Product Likeliness | 1.326 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.966 |
Pgp-sub | 0.002 |
HIA | 0.025 |
CACO-2 | -4.602 |
MDCK | 0.0000275 |
BBB | 0.97 |
PPB | 0.81655 |
VDSS | 0.481 |
FU | 0.152412 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.258 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.294 |
CL | 4.017 |
T12 | 0.798 |
hERG | 0.027 |
Ames | 0.188 |
ROA | 0.169 |
SkinSen | 0.978 |
Carcinogencity | 0.909 |
EI | 0.046 |
Respiratory | 0.805 |
NR-Aromatase | 0.047 |
Antiviral | Yes |
Prediction | 0.759028 |