Chemoinformaics analysis of RUTAMARIN-ALCOHOL
Molecular Weight | 314.381 | nRot | 3 |
Heavy Atom Molecular Weight | 292.205 | nRig | 17 |
Exact Molecular Weight | 314.152 | nRing | 3 |
Solubility: LogS | -4.812 | nHRing | 2 |
Solubility: LogP | 4.167 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 49.6074 |
nHD | 1 | BPOL | 26.4106 |
QED | 0.697 |
Synth | 3.648 |
Natural Product Likeliness | 2.231 |
NR-PPAR-gamma | 0.732 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.916 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -4.643 |
MDCK | 0.0000217 |
BBB | 0.046 |
PPB | 0.927195 |
VDSS | 0.938 |
FU | 0.0753404 |
CYP1A2-inh | 0.585 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.635 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.444 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.6 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.287 |
CL | 1.724 |
T12 | 0.144 |
hERG | 0.009 |
Ames | 0.008 |
ROA | 0.102 |
SkinSen | 0.17 |
Carcinogencity | 0.264 |
EI | 0.235 |
Respiratory | 0.049 |
NR-Aromatase | 0.869 |
Antiviral | Yes |
Prediction | 0.697554 |