Chemoinformaics analysis of niruriside
Molecular Weight | 770.737 | nRot | 15 |
Heavy Atom Molecular Weight | 728.401 | nRig | 31 |
Exact Molecular Weight | 770.242 | nRing | 4 |
Solubility: LogS | -4.174 | nHRing | 2 |
Solubility: LogP | 2.857 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
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 | 38 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 17 | No. of Arom Bond | 12 |
nHA | 17 | APOL | 105.099 |
nHD | 2 | BPOL | 62.9667 |
QED | 0.148 |
Synth | 4.998 |
Natural Product Likeliness | 1.244 |
NR-PPAR-gamma | 0.781 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.512 |
HIA | 0.995 |
CACO-2 | -5.403 |
MDCK | 0.0000533 |
BBB | 0.059 |
PPB | 0.621117 |
VDSS | 1.27 |
FU | 0.190957 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.223 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.22 |
CYP3a4-sub | 0.253 |
CL | 1.984 |
T12 | 0.43 |
hERG | 0.107 |
Ames | 0.586 |
ROA | 0.029 |
SkinSen | 0.946 |
Carcinogencity | 0.106 |
EI | 0.006 |
Respiratory | 0.008 |
NR-Aromatase | 0.598 |
Antiviral | Yes |
Prediction | 0.870563 |