Chemoinformaics analysis of Nyctanthoside
Molecular Weight | 422.383 | nRot | 5 |
Heavy Atom Molecular Weight | 396.175 | nRig | 17 |
Exact Molecular Weight | 422.142 | nRing | 3 |
Solubility: LogS | -0.033 | nHRing | 2 |
Solubility: LogP | -2.292 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 55.3506 |
nHD | 7 | BPOL | 33.8954 |
QED | 0.211 |
Synth | 4.904 |
Natural Product Likeliness | 2.383 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.725 |
HIA | 0.982 |
CACO-2 | -6.006 |
MDCK | 0.000313566 |
BBB | 0.607 |
PPB | 0.177663 |
VDSS | 0.265 |
FU | 0.53214 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.223 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.021 |
CL | 1.38 |
T12 | 0.59 |
hERG | 0.021 |
Ames | 0.126 |
ROA | 0.3 |
SkinSen | 0.011 |
Carcinogencity | 0.809 |
EI | 0.006 |
Respiratory | 0.41 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.701098 |