Chemoinformaics analysis of Rauniticine
Molecular Weight | 352.434 | nRot | 1 |
Heavy Atom Molecular Weight | 328.242 | nRig | 26 |
Exact Molecular Weight | 352.179 | nRing | 5 |
Solubility: LogS | -3.18 | nHRing | 4 |
Solubility: LogP | 3.812 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 55.679 |
nHD | 1 | BPOL | 30.697 |
QED | 0.801 |
Synth | 3.936 |
Natural Product Likeliness | 1.406 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.343 |
HIA | 0.004 |
CACO-2 | -4.906 |
MDCK | 0.0000312 |
BBB | 0.99 |
PPB | 0.821093 |
VDSS | 2.113 |
FU | 0.124329 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.89 |
CYP2c19-inh | 0.884 |
CYP2c19-sub | 0.78 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.931 |
CYP2d6-sub | 0.873 |
CYP3a4-inh | 0.947 |
CYP3a4-sub | 0.874 |
CL | 4.938 |
T12 | 0.393 |
hERG | 0.882 |
Ames | 0.931 |
ROA | 0.981 |
SkinSen | 0.866 |
Carcinogencity | 0.968 |
EI | 0.031 |
Respiratory | 0.986 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.556539 |