Chemoinformaics analysis of (R)-COCLAURINE
Molecular Weight | 285.343 | nRot | 3 |
Heavy Atom Molecular Weight | 266.191 | nRig | 17 |
Exact Molecular Weight | 285.137 | nRing | 3 |
Solubility: LogS | -2.22 | nHRing | 1 |
Solubility: LogP | 1.726 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 44.5651 |
nHD | 3 | BPOL | 21.3669 |
QED | 0.811 |
Synth | 2.732 |
Natural Product Likeliness | 1.365 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.09 |
HIA | 0.01 |
CACO-2 | -4.925 |
MDCK | 0.0000114 |
BBB | 0.091 |
PPB | 0.483833 |
VDSS | 1.977 |
FU | 0.389579 |
CYP1A2-inh | 0.248 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.299 |
CYP2c19-sub | 0.385 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.694 |
CYP2d6-inh | 0.723 |
CYP2d6-sub | 0.923 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.744 |
CL | 13.645 |
T12 | 0.851 |
hERG | 0.568 |
Ames | 0.379 |
ROA | 0.806 |
SkinSen | 0.913 |
Carcinogencity | 0.075 |
EI | 0.011 |
Respiratory | 0.762 |
NR-Aromatase | 0.376 |
Antiviral | Yes |
Prediction | 0.670774 |