Chemoinformaics analysis of N-Acetyltryptamine
Molecular Weight | 202.257 | nRot | 3 |
Heavy Atom Molecular Weight | 188.145 | nRig | 24 |
Exact Molecular Weight | 202.111 | nRing | 2 |
Solubility: LogS | -2.529 | nHRing | 1 |
Solubility: LogP | 4.723 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | 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 | 14 | 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 | 1 | APOL | 32.3771 |
nHD | 2 | BPOL | 16.0529 |
QED | 0.274 |
Synth | 4.07 |
Natural Product Likeliness | 1.633 |
NR-PPAR-gamma | 0.715 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.879 |
Pgp-sub | 0.929 |
HIA | 0.029 |
CACO-2 | -4.775 |
MDCK | 0.0000225 |
BBB | 0.018 |
PPB | 0.987368 |
VDSS | 0.519 |
FU | 0.00876424 |
CYP1A2-inh | 0.225 |
CYP1A2-sub | 0.507 |
CYP2c19-inh | 0.407 |
CYP2c19-sub | 0.202 |
CYP2c9-inh | 0.936 |
CYP2c9-sub | 0.928 |
CYP2d6-inh | 0.458 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.798 |
CYP3a4-sub | 0.672 |
CL | 12.779 |
T12 | 0.149 |
hERG | 0.026 |
Ames | 0.018 |
ROA | 0.998 |
SkinSen | 0.134 |
Carcinogencity | 0.197 |
EI | 0.28 |
Respiratory | 0.366 |
NR-Aromatase | 0.296 |
Antiviral | No |
Prediction | 0.670138 |