Chemoinformaics analysis of anomurine
Molecular Weight | 117.148 | nRot | 3 |
Heavy Atom Molecular Weight | 106.06 | nRig | 1 |
Exact Molecular Weight | 117.079 | nRing | 0 |
Solubility: LogS | -7.569 | nHRing | 0 |
Solubility: LogP | 11.215 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 18.3887 |
nHD | 2 | BPOL | 11.3333 |
QED | 0.114 |
Synth | 2.617 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.069 |
MDCK | 0.00000694 |
BBB | 0.014 |
PPB | 0.97618 |
VDSS | 3.326 |
FU | 0.0106319 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.145 |
CYP2c19-inh | 0.164 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.011 |
CYP3a4-inh | 0.233 |
CYP3a4-sub | 0.032 |
CL | 5.206 |
T12 | 0.038 |
hERG | 0.509 |
Ames | 0.003 |
ROA | 0.013 |
SkinSen | 0.973 |
Carcinogencity | 0.03 |
EI | 0.918 |
Respiratory | 0.678 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.960466 |