Chemoinformaics analysis of (±)-Lycoramine
Molecular Weight | 289.375 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 20 |
Exact Molecular Weight | 289.168 | nRing | 4 |
Solubility: LogS | -2.036 | nHRing | 2 |
Solubility: LogP | 1.684 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.2322 |
nHD | 1 | BPOL | 28.2558 |
QED | 0.859 |
Synth | 4.185 |
Natural Product Likeliness | 1.782 |
NR-PPAR-gamma | 0.436 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.802 |
HIA | 0.004 |
CACO-2 | -4.642 |
MDCK | 0.0000143 |
BBB | 0.997 |
PPB | 0.182182 |
VDSS | 3.068 |
FU | 0.732538 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.87 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.952 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.869 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.897 |
CL | 8.203 |
T12 | 0.487 |
hERG | 0.667 |
Ames | 0.016 |
ROA | 0.475 |
SkinSen | 0.921 |
Carcinogencity | 0.083 |
EI | 0.01 |
Respiratory | 0.961 |
NR-Aromatase | 0.099 |
Antiviral | Yes |
Prediction | 0.699047 |