Chemoinformaics analysis of BETONICINE
Molecular Weight | 159.185 | nRot | 1 |
Heavy Atom Molecular Weight | 146.081 | nRig | 6 |
Exact Molecular Weight | 159.09 | nRing | 1 |
Solubility: LogS | -0.162 | nHRing | 1 |
Solubility: LogP | -2.77 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.8643 |
nHD | 1 | BPOL | 17.0577 |
QED | 0.448 |
Synth | 4.924 |
Natural Product Likeliness | 1.738 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.008 |
HIA | 0.993 |
CACO-2 | -5.922 |
MDCK | 0.00243437 |
BBB | 0.239 |
PPB | 0.0984256 |
VDSS | 0.587 |
FU | 0.952928 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.403 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.014 |
CL | 2.385 |
T12 | 0.933 |
hERG | 0.004 |
Ames | 0.003 |
ROA | 0.032 |
SkinSen | 0.111 |
Carcinogencity | 0.018 |
EI | 0.189 |
Respiratory | 0.104 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.947069 |