Chemoinformaics analysis of R-RETICULINE
Molecular Weight | 329.396 | nRot | 4 |
Heavy Atom Molecular Weight | 306.212 | nRig | 17 |
Exact Molecular Weight | 329.163 | nRing | 3 |
Solubility: LogS | -1.766 | nHRing | 1 |
Solubility: LogP | 2.095 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 51.3742 |
nHD | 2 | BPOL | 28.2558 |
QED | 0.903 |
Synth | 2.806 |
Natural Product Likeliness | 1.071 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.025 |
Pgp-sub | 0.26 |
HIA | 0.007 |
CACO-2 | -4.665 |
MDCK | 0.0000136 |
BBB | 0.96 |
PPB | 0.746859 |
VDSS | 1.715 |
FU | 0.141806 |
CYP1A2-inh | 0.261 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.456 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.914 |
CL | 15.407 |
T12 | 0.858 |
hERG | 0.634 |
Ames | 0.242 |
ROA | 0.311 |
SkinSen | 0.89 |
Carcinogencity | 0.072 |
EI | 0.012 |
Respiratory | 0.845 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.546939 |