Chemoinformaics analysis of RUMBERINE
Molecular Weight | 384.432 | nRot | 1 |
Heavy Atom Molecular Weight | 360.24 | nRig | 27 |
Exact Molecular Weight | 384.169 | nRing | 5 |
Solubility: LogS | -3.079 | nHRing | 4 |
Solubility: LogP | 1.83 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | 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 | 57.283 |
nHD | 2 | BPOL | 31.565 |
QED | 0.567 |
Synth | 4.84 |
Natural Product Likeliness | 2.038 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.069 |
CACO-2 | -5.001 |
MDCK | 0.0000104 |
BBB | 0.994 |
PPB | 0.760153 |
VDSS | 1.441 |
FU | 0.367684 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.687 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.91 |
CYP2c9-inh | 0.328 |
CYP2c9-sub | 0.516 |
CYP2d6-inh | 0.914 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.769 |
CYP3a4-sub | 0.912 |
CL | 16.099 |
T12 | 0.527 |
hERG | 0.52 |
Ames | 0.059 |
ROA | 0.46 |
SkinSen | 0.074 |
Carcinogencity | 0.968 |
EI | 0.007 |
Respiratory | 0.905 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.569026 |