Chemoinformaics analysis of Bufotenine
Molecular Weight | 204.273 | nRot | 3 |
Heavy Atom Molecular Weight | 188.145 | nRig | 10 |
Exact Molecular Weight | 204.126 | nRing | 2 |
Solubility: LogS | -1.491 | nHRing | 1 |
Solubility: LogP | 1.612 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 33.7107 |
nHD | 2 | BPOL | 18.3313 |
QED | 0.802 |
Synth | 2.125 |
Natural Product Likeliness | 0.194 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.05 |
HIA | 0.006 |
CACO-2 | -4.609 |
MDCK | 0.00000635 |
BBB | 0.989 |
PPB | 0.337345 |
VDSS | 2.126 |
FU | 0.685598 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.595 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.656 |
CYP2d6-sub | 0.935 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.161 |
CL | 8.603 |
T12 | 0.847 |
hERG | 0.127 |
Ames | 0.028 |
ROA | 0.929 |
SkinSen | 0.923 |
Carcinogencity | 0.066 |
EI | 0.106 |
Respiratory | 0.923 |
NR-Aromatase | 0.048 |
Antiviral | No |
Prediction | 0.629778 |