Chemoinformaics analysis of NIVEUSIN-A
Molecular Weight | 394.42 | nRot | 3 |
Heavy Atom Molecular Weight | 368.212 | nRig | 20 |
Exact Molecular Weight | 394.163 | nRing | 3 |
Solubility: LogS | -1.762 | nHRing | 3 |
Solubility: LogP | 0.584 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | 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 | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 57.1526 |
nHD | 3 | BPOL | 33.0274 |
QED | 0.36 |
Synth | 6.238 |
Natural Product Likeliness | 3.604 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.015 |
Pgp-sub | 0.001 |
HIA | 0.841 |
CACO-2 | -5.044 |
MDCK | 0.0000147 |
BBB | 0.661 |
PPB | 0.288804 |
VDSS | 1.459 |
FU | 0.326438 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.054 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.103 |
CYP3a4-inh | 0.257 |
CYP3a4-sub | 0.508 |
CL | 4.446 |
T12 | 0.376 |
hERG | 0.003 |
Ames | 0.36 |
ROA | 0.892 |
SkinSen | 0.179 |
Carcinogencity | 0.914 |
EI | 0.02 |
Respiratory | 0.936 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.648329 |