Chemoinformaics analysis of veranisatin-c
Molecular Weight | 404.462 | nRot | 1 |
Heavy Atom Molecular Weight | 380.27 | nRig | 28 |
Exact Molecular Weight | 404.162 | nRing | 5 |
Solubility: LogS | -3.364 | nHRing | 3 |
Solubility: LogP | 5.127 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 61.763 |
nHD | 1 | BPOL | 30.153 |
QED | 0.572 |
Synth | 3.967 |
Natural Product Likeliness | 2.145 |
NR-PPAR-gamma | 0.879 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.716 |
MDCK | 0.0000148 |
BBB | 0.065 |
PPB | 0.965926 |
VDSS | 0.677 |
FU | 0.0188631 |
CYP1A2-inh | 0.383 |
CYP1A2-sub | 0.647 |
CYP2c19-inh | 0.652 |
CYP2c19-sub | 0.353 |
CYP2c9-inh | 0.865 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.189 |
CYP2d6-sub | 0.264 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.569 |
CL | 2.735 |
T12 | 0.123 |
hERG | 0.077 |
Ames | 0.048 |
ROA | 0.905 |
SkinSen | 0.166 |
Carcinogencity | 0.799 |
EI | 0.01 |
Respiratory | 0.44 |
NR-Aromatase | 0.927 |
Antiviral | Yes |
Prediction | 0.713919 |