Chemoinformaics analysis of Nortracheloside
Molecular Weight | 536.53 | nRot | 9 |
Heavy Atom Molecular Weight | 504.274 | nRig | 24 |
Exact Molecular Weight | 536.189 | nRing | 4 |
Solubility: LogS | -2.855 | nHRing | 2 |
Solubility: LogP | 0.65 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 74.3814 |
nHD | 6 | BPOL | 41.6506 |
QED | 0.221 |
Synth | 4.335 |
Natural Product Likeliness | 1.916 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.017 |
Pgp-sub | 0.932 |
HIA | 0.688 |
CACO-2 | -6.33 |
MDCK | 0.0000313 |
BBB | 0.157 |
PPB | 0.757715 |
VDSS | 0.479 |
FU | 0.176302 |
CYP1A2-inh | 0.064 |
CYP1A2-sub | 0.42 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.694 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.411 |
CYP2d6-inh | 0.097 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.42 |
CYP3a4-sub | 0.18 |
CL | 6.562 |
T12 | 0.826 |
hERG | 0.27 |
Ames | 0.214 |
ROA | 0.02 |
SkinSen | 0.071 |
Carcinogencity | 0.616 |
EI | 0.014 |
Respiratory | 0.008 |
NR-Aromatase | 0.682 |
Antiviral | Yes |
Prediction | 0.961768 |