Chemoinformaics analysis of Isorotundifoline
Molecular Weight | 400.475 | nRot | 4 |
Heavy Atom Molecular Weight | 372.251 | nRig | 23 |
Exact Molecular Weight | 400.2 | nRing | 4 |
Solubility: LogS | -3.447 | nHRing | 3 |
Solubility: LogP | 2.664 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 61.6202 |
nHD | 2 | BPOL | 35.5778 |
QED | 0.458 |
Synth | 4.871 |
Natural Product Likeliness | 2.012 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.162 |
Pgp-sub | 0.13 |
HIA | 0.013 |
CACO-2 | -4.661 |
MDCK | 0.000016 |
BBB | 0.997 |
PPB | 0.681544 |
VDSS | 0.984 |
FU | 0.363939 |
CYP1A2-inh | 0.099 |
CYP1A2-sub | 0.711 |
CYP2c19-inh | 0.439 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.59 |
CYP2c9-sub | 0.208 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.708 |
CYP3a4-inh | 0.906 |
CYP3a4-sub | 0.894 |
CL | 8.277 |
T12 | 0.772 |
hERG | 0.359 |
Ames | 0.254 |
ROA | 0.878 |
SkinSen | 0.656 |
Carcinogencity | 0.908 |
EI | 0.011 |
Respiratory | 0.958 |
NR-Aromatase | 0.18 |
Antiviral | No |
Prediction | 0.535315 |