Chemoinformaics analysis of Nordicentrine
Molecular Weight | 325.364 | nRot | 2 |
Heavy Atom Molecular Weight | 306.212 | nRig | 24 |
Exact Molecular Weight | 325.131 | nRing | 5 |
Solubility: LogS | -2.935 | nHRing | 2 |
Solubility: LogP | 2.406 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 48.7071 |
nHD | 1 | BPOL | 26.5749 |
QED | 0.92 |
Synth | 3.18 |
Natural Product Likeliness | 1.711 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.097 |
Pgp-sub | 0.967 |
HIA | 0.002 |
CACO-2 | -5.049 |
MDCK | 0.0000219 |
BBB | 0.945 |
PPB | 0.815177 |
VDSS | 2.422 |
FU | 0.0753211 |
CYP1A2-inh | 0.708 |
CYP1A2-sub | 0.889 |
CYP2c19-inh | 0.413 |
CYP2c19-sub | 0.882 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.751 |
CYP2d6-inh | 0.749 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.703 |
CYP3a4-sub | 0.88 |
CL | 10.179 |
T12 | 0.281 |
hERG | 0.54 |
Ames | 0.411 |
ROA | 0.721 |
SkinSen | 0.283 |
Carcinogencity | 0.336 |
EI | 0.009 |
Respiratory | 0.937 |
NR-Aromatase | 0.456 |
Antiviral | Yes |
Prediction | 0.802253 |