Chemoinformaics analysis of Demethylcoclaurine
Molecular Weight | 271.316 | nRot | 2 |
Heavy Atom Molecular Weight | 254.18 | nRig | 17 |
Exact Molecular Weight | 271.121 | nRing | 3 |
Solubility: LogS | -2.81 | nHRing | 1 |
Solubility: LogP | 1.173 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 41.5615 |
nHD | 4 | BPOL | 17.6245 |
QED | 0.632 |
Synth | 2.818 |
Natural Product Likeliness | 1.38 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.014 |
HIA | 0.296 |
CACO-2 | -5.221 |
MDCK | 0.0000081 |
BBB | 0.036 |
PPB | 0.513555 |
VDSS | 1.665 |
FU | 0.473436 |
CYP1A2-inh | 0.155 |
CYP1A2-sub | 0.869 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.028 |
CYP2c9-sub | 0.549 |
CYP2d6-inh | 0.571 |
CYP2d6-sub | 0.906 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.359 |
CL | 18.253 |
T12 | 0.888 |
hERG | 0.523 |
Ames | 0.686 |
ROA | 0.693 |
SkinSen | 0.95 |
Carcinogencity | 0.076 |
EI | 0.012 |
Respiratory | 0.245 |
NR-Aromatase | 0.414 |
Antiviral | No |
Prediction | 0.63079 |