Chemoinformaics analysis of Dimethyltryptamine-N-oxide
Molecular Weight | 204.273 | nRot | 3 |
Heavy Atom Molecular Weight | 188.145 | nRig | 10 |
Exact Molecular Weight | 204.126 | nRing | 2 |
Solubility: LogS | 0.609 | nHRing | 1 |
Solubility: LogP | 0.407 | 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 | 1 | APOL | 33.7107 |
nHD | 1 | BPOL | 18.6293 |
QED | 0.604 |
Synth | 2.551 |
Natural Product Likeliness | 0.58 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.998 |
HIA | 0.906 |
CACO-2 | -5.235 |
MDCK | 0.0000103 |
BBB | 0.495 |
PPB | 0.228966 |
VDSS | 1.769 |
FU | 0.77151 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.086 |
CL | 10.028 |
T12 | 0.952 |
hERG | 0.031 |
Ames | 0.046 |
ROA | 0.583 |
SkinSen | 0.074 |
Carcinogencity | 0.197 |
EI | 0.789 |
Respiratory | 0.657 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.629653 |