Chemoinformaics analysis of VERANISATIN B
Molecular Weight | 356.327 | nRot | 1 |
Heavy Atom Molecular Weight | 336.167 | nRig | 21 |
Exact Molecular Weight | 356.111 | nRing | 4 |
Solubility: LogS | -2.589 | nHRing | 2 |
Solubility: LogP | 0.222 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 47.2739 |
nHD | 3 | BPOL | 27.8761 |
QED | 0.468 |
Synth | 6.656 |
Natural Product Likeliness | 2.762 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.149 |
HIA | 0.21 |
CACO-2 | -5.601 |
MDCK | 0.000122449 |
BBB | 0.693 |
PPB | 0.211364 |
VDSS | 0.673 |
FU | 0.736029 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.982 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.834 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.902 |
CL | 2.076 |
T12 | 0.118 |
hERG | 0.012 |
Ames | 0.731 |
ROA | 0.993 |
SkinSen | 0.009 |
Carcinogencity | 0.252 |
EI | 0.026 |
Respiratory | 0.688 |
NR-Aromatase | 0.965 |
Antiviral | Yes |
Prediction | 0.613571 |