Chemoinformaics analysis of Nordracorubin
Molecular Weight | 474.512 | nRot | 3 |
Heavy Atom Molecular Weight | 452.336 | nRig | 38 |
Exact Molecular Weight | 474.147 | nRing | 7 |
Solubility: LogS | -7.956 | nHRing | 3 |
Solubility: LogP | 7.055 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 4 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 29 |
No. of Oxygen atom | 5 | No. of Arom Bond | 32 |
nHA | 5 | APOL | 70.4494 |
nHD | 0 | BPOL | 29.8826 |
QED | 0.197 |
Synth | 3.382 |
Natural Product Likeliness | 1.13 |
NR-PPAR-gamma | 0.978 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.018 |
HIA | 0.01 |
CACO-2 | -4.9 |
MDCK | 0.0000136 |
BBB | 0.006 |
PPB | 0.963061 |
VDSS | 0.526 |
FU | 0.0277771 |
CYP1A2-inh | 0.418 |
CYP1A2-sub | 0.858 |
CYP2c19-inh | 0.751 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.827 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.27 |
CYP3a4-sub | 0.303 |
CL | 4.917 |
T12 | 0.073 |
hERG | 0.237 |
Ames | 0.766 |
ROA | 0.87 |
SkinSen | 0.9 |
Carcinogencity | 0.488 |
EI | 0.307 |
Respiratory | 0.596 |
NR-Aromatase | 0.901 |
Antiviral | Yes |
Prediction | 0.633526 |