Chemoinformaics analysis of Nuezhenide
Molecular Weight | 686.66 | nRot | 12 |
Heavy Atom Molecular Weight | 644.324 | nRig | 27 |
Exact Molecular Weight | 686.242 | nRing | 4 |
Solubility: LogS | -1.776 | nHRing | 3 |
Solubility: LogP | -0.111 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 93.4093 |
nHD | 8 | BPOL | 56.0227 |
QED | 0.083 |
Synth | 5.235 |
Natural Product Likeliness | 1.765 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.999 |
HIA | 0.98 |
CACO-2 | -6.271 |
MDCK | 0.000189505 |
BBB | 0.219 |
PPB | 0.477965 |
VDSS | 0.419 |
FU | 0.266053 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.054 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.07 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.082 |
CL | 0.976 |
T12 | 0.87 |
hERG | 0.083 |
Ames | 0.721 |
ROA | 0.158 |
SkinSen | 0.203 |
Carcinogencity | 0.788 |
EI | 0.011 |
Respiratory | 0.727 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.599122 |