Chemoinformaics analysis of HOMOARECOLINE
Molecular Weight | 169.224 | nRot | 2 |
Heavy Atom Molecular Weight | 154.104 | nRig | 7 |
Exact Molecular Weight | 169.11 | nRing | 1 |
Solubility: LogS | 0.234 | nHRing | 1 |
Solubility: LogP | 0.877 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 3 | APOL | 27.7359 |
nHD | 0 | BPOL | 19.3621 |
QED | 0.573 |
Synth | 2.53 |
Natural Product Likeliness | 0.42 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.433 |
MDCK | 0.000041 |
BBB | 0.898 |
PPB | 0.124241 |
VDSS | 1.824 |
FU | 0.896233 |
CYP1A2-inh | 0.253 |
CYP1A2-sub | 0.68 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.219 |
CYP2d6-inh | 0.42 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.545 |
CL | 12.844 |
T12 | 0.611 |
hERG | 0.03 |
Ames | 0.285 |
ROA | 0.102 |
SkinSen | 0.949 |
Carcinogencity | 0.614 |
EI | 0.559 |
Respiratory | 0.531 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.924704 |