Chemoinformaics analysis of RUTAECARPINE
Molecular Weight | 287.322 | nRot | 0 |
Heavy Atom Molecular Weight | 274.218 | nRig | 26 |
Exact Molecular Weight | 287.106 | nRing | 5 |
Solubility: LogS | -5.597 | nHRing | 3 |
Solubility: LogP | 3.611 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 19 |
No. of Oxygen atom | 1 | No. of Arom Bond | 21 |
nHA | 3 | APOL | 42.8303 |
nHD | 1 | BPOL | 17.3297 |
QED | 0.54 |
Synth | 2.222 |
Natural Product Likeliness | -0.062 |
NR-PPAR-gamma | 0.025 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.979 |
Pgp-sub | 0.062 |
HIA | 0.004 |
CACO-2 | -5.046 |
MDCK | 0.000016 |
BBB | 0.931 |
PPB | 0.961219 |
VDSS | 0.538 |
FU | 0.012038 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.551 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.745 |
CYP2c9-sub | 0.839 |
CYP2d6-inh | 0.769 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.649 |
CYP3a4-sub | 0.331 |
CL | 4.194 |
T12 | 0.149 |
hERG | 0.061 |
Ames | 0.821 |
ROA | 0.154 |
SkinSen | 0.6 |
Carcinogencity | 0.834 |
EI | 0.684 |
Respiratory | 0.958 |
NR-Aromatase | 0.762 |
Antiviral | Yes |
Prediction | 0.583944 |