Chemoinformaics analysis of RUBRANIN
Molecular Weight | 390.479 | nRot | 3 |
Heavy Atom Molecular Weight | 364.271 | nRig | 26 |
Exact Molecular Weight | 390.183 | nRing | 5 |
Solubility: LogS | -3.012 | nHRing | 2 |
Solubility: LogP | 6.104 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 62.2946 |
nHD | 1 | BPOL | 30.4234 |
QED | 0.556 |
Synth | 4.707 |
Natural Product Likeliness | 2.05 |
NR-PPAR-gamma | 0.905 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.863 |
MDCK | 0.0000146 |
BBB | 0.051 |
PPB | 1.01348 |
VDSS | 1.179 |
FU | 0.00678731 |
CYP1A2-inh | 0.425 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.774 |
CYP2c19-sub | 0.682 |
CYP2c9-inh | 0.561 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.645 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.462 |
CYP3a4-sub | 0.617 |
CL | 4.452 |
T12 | 0.07 |
hERG | 0.085 |
Ames | 0.079 |
ROA | 0.358 |
SkinSen | 0.438 |
Carcinogencity | 0.631 |
EI | 0.01 |
Respiratory | 0.935 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.721903 |