Chemoinformaics analysis of RUTAEVINE
Molecular Weight | 528.554 | nRot | 2 |
Heavy Atom Molecular Weight | 496.298 | nRig | 36 |
Exact Molecular Weight | 528.2 | nRing | 7 |
Solubility: LogS | -3.908 | nHRing | 5 |
Solubility: LogP | 2.723 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 28 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 10 | No. of Arom Bond | 5 |
nHA | 10 | APOL | 76.1174 |
nHD | 0 | BPOL | 45.9906 |
QED | 0.321 |
Synth | 6.163 |
Natural Product Likeliness | 3.552 |
NR-PPAR-gamma | 0.895 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.007 |
HIA | 0.028 |
CACO-2 | -5.324 |
MDCK | 0.0000332 |
BBB | 0.687 |
PPB | 0.770058 |
VDSS | 1.799 |
FU | 0.318221 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.128 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.276 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.401 |
CYP3a4-sub | 0.476 |
CL | 10.895 |
T12 | 0.031 |
hERG | 0.006 |
Ames | 0.045 |
ROA | 0.998 |
SkinSen | 0.109 |
Carcinogencity | 0.056 |
EI | 0.778 |
Respiratory | 0.979 |
NR-Aromatase | 0.254 |
Antiviral | Yes |
Prediction | 0.81747 |