Chemoinformaics analysis of RUTAMARIN
Molecular Weight | 356.418 | nRot | 4 |
Heavy Atom Molecular Weight | 332.226 | nRig | 18 |
Exact Molecular Weight | 356.162 | nRing | 3 |
Solubility: LogS | -4.25 | nHRing | 2 |
Solubility: LogP | 4.866 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
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 | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 55.083 |
nHD | 0 | BPOL | 31.021 |
QED | 0.472 |
Synth | 3.7 |
Natural Product Likeliness | 2.117 |
NR-PPAR-gamma | 0.606 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.764 |
MDCK | 0.0000237 |
BBB | 0.063 |
PPB | 0.924816 |
VDSS | 0.947 |
FU | 0.0834025 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.371 |
CYP2c19-inh | 0.81 |
CYP2c19-sub | 0.449 |
CYP2c9-inh | 0.709 |
CYP2c9-sub | 0.838 |
CYP2d6-inh | 0.716 |
CYP2d6-sub | 0.69 |
CYP3a4-inh | 0.732 |
CYP3a4-sub | 0.474 |
CL | 2.083 |
T12 | 0.127 |
hERG | 0.009 |
Ames | 0.009 |
ROA | 0.084 |
SkinSen | 0.409 |
Carcinogencity | 0.6 |
EI | 0.046 |
Respiratory | 0.439 |
NR-Aromatase | 0.75 |
Antiviral | No |
Prediction | 0.561529 |