Chemoinformaics analysis of Raumacline
Molecular Weight | 326.44 | nRot | 1 |
Heavy Atom Molecular Weight | 300.232 | nRig | 24 |
Exact Molecular Weight | 326.199 | nRing | 5 |
Solubility: LogS | -3.052 | nHRing | 4 |
Solubility: LogP | 3.861 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 54.5406 |
nHD | 2 | BPOL | 30.0994 |
QED | 0.847 |
Synth | 5.138 |
Natural Product Likeliness | 1.276 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.848 |
Pgp-sub | 0.994 |
HIA | 0.809 |
CACO-2 | -5.265 |
MDCK | 0.0000163 |
BBB | 0.99 |
PPB | 0.841502 |
VDSS | 2.25 |
FU | 0.135639 |
CYP1A2-inh | 0.309 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.271 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.111 |
CYP2c9-sub | 0.205 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.4 |
CYP3a4-sub | 0.727 |
CL | 6.269 |
T12 | 0.099 |
hERG | 0.374 |
Ames | 0.68 |
ROA | 0.898 |
SkinSen | 0.46 |
Carcinogencity | 0.808 |
EI | 0.021 |
Respiratory | 0.884 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.750253 |