Chemoinformaics analysis of VICOLIDE A
Molecular Weight | 360.406 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 20 |
Exact Molecular Weight | 360.157 | nRing | 3 |
Solubility: LogS | -2.712 | nHRing | 1 |
Solubility: LogP | 1.512 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 54.215 |
nHD | 1 | BPOL | 30.153 |
QED | 0.599 |
Synth | 5.113 |
Natural Product Likeliness | 2.317 |
NR-PPAR-gamma | 0.774 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.695 |
Pgp-sub | 0.004 |
HIA | 0.172 |
CACO-2 | -4.777 |
MDCK | 0.0000219 |
BBB | 0.917 |
PPB | 0.794371 |
VDSS | 0.6 |
FU | 0.277767 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.147 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.85 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.383 |
CYP3a4-sub | 0.31 |
CL | 13.577 |
T12 | 0.165 |
hERG | 0.001 |
Ames | 0.008 |
ROA | 0.935 |
SkinSen | 0.658 |
Carcinogencity | 0.145 |
EI | 0.033 |
Respiratory | 0.949 |
NR-Aromatase | 0.131 |
Antiviral | Yes |
Prediction | 0.542906 |