Chemoinformaics analysis of 12beta-Acetoxyhuratoxin
Molecular Weight | 642.786 | nRot | 13 |
Heavy Atom Molecular Weight | 592.386 | nRig | 29 |
Exact Molecular Weight | 642.34 | nRing | 6 |
Solubility: LogS | -3.767 | nHRing | 3 |
Solubility: LogP | 4.83 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 3 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 101.48 |
nHD | 3 | BPOL | 60.5764 |
QED | 0.089 |
Synth | 6.802 |
Natural Product Likeliness | 3.466 |
NR-PPAR-gamma | 0.189 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.805 |
Pgp-sub | 0.244 |
HIA | 0.015 |
CACO-2 | -4.865 |
MDCK | 0.0000275 |
BBB | 0.234 |
PPB | 0.891951 |
VDSS | 1.698 |
FU | 0.0517791 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.196 |
CYP2c19-sub | 0.683 |
CYP2c9-inh | 0.654 |
CYP2c9-sub | 0.018 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.874 |
CYP3a4-sub | 0.561 |
CL | 3.454 |
T12 | 0.169 |
hERG | 0.801 |
Ames | 0.451 |
ROA | 0.834 |
SkinSen | 0.703 |
Carcinogencity | 0.914 |
EI | 0.015 |
Respiratory | 0.989 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.859285 |