Chemoinformaics analysis of NIVEUSIN-B
Molecular Weight | 378.421 | nRot | 3 |
Heavy Atom Molecular Weight | 352.213 | nRig | 20 |
Exact Molecular Weight | 378.168 | nRing | 3 |
Solubility: LogS | -2.011 | nHRing | 3 |
Solubility: LogP | 0.864 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 56.3506 |
nHD | 2 | BPOL | 33.0274 |
QED | 0.436 |
Synth | 6.101 |
Natural Product Likeliness | 3.601 |
NR-PPAR-gamma | 0.887 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.186 |
Pgp-sub | 0 |
HIA | 0.124 |
CACO-2 | -4.735 |
MDCK | 0.0000156 |
BBB | 0.802 |
PPB | 0.38168 |
VDSS | 1.901 |
FU | 0.272829 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.493 |
CYP2c19-inh | 0.153 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.191 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.776 |
CYP3a4-sub | 0.648 |
CL | 6.127 |
T12 | 0.494 |
hERG | 0.004 |
Ames | 0.524 |
ROA | 0.861 |
SkinSen | 0.308 |
Carcinogencity | 0.918 |
EI | 0.051 |
Respiratory | 0.889 |
NR-Aromatase | 0.838 |
Antiviral | Yes |
Prediction | 0.62667 |