Chemoinformaics analysis of (+ )-erythrinine
Molecular Weight | 313.353 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 24 |
Exact Molecular Weight | 313.131 | nRing | 5 |
Solubility: LogS | -1.715 | nHRing | 3 |
Solubility: LogP | 0.987 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 47.0371 |
nHD | 1 | BPOL | 25.9789 |
QED | 0.858 |
Synth | 4.989 |
Natural Product Likeliness | 2.893 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.162 |
Pgp-sub | 0.879 |
HIA | 0.005 |
CACO-2 | -4.742 |
MDCK | 0.0000247 |
BBB | 0.994 |
PPB | 0.668981 |
VDSS | 3.759 |
FU | 0.205682 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.478 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.919 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.744 |
CYP2d6-inh | 0.373 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.897 |
CYP3a4-sub | 0.939 |
CL | 15.643 |
T12 | 0.425 |
hERG | 0.298 |
Ames | 0.437 |
ROA | 0.245 |
SkinSen | 0.549 |
Carcinogencity | 0.837 |
EI | 0.009 |
Respiratory | 0.822 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.698794 |