Chemoinformaics analysis of TRIMETHYLAMINE
Molecular Weight | 59.112 | nRot | 0 |
Heavy Atom Molecular Weight | 50.04 | nRig | 0 |
Exact Molecular Weight | 59.0735 | nRing | 0 |
Solubility: LogS | 1.091 | nHRing | 0 |
Solubility: LogP | 0.194 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 12.1111 |
nHD | 0 | BPOL | 10.7389 |
QED | 0.384 |
Synth | 1.87 |
Natural Product Likeliness | -0.518 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.129 |
HIA | 0.005 |
CACO-2 | -5.187 |
MDCK | 0.0000107 |
BBB | 0.976 |
PPB | 0.106179 |
VDSS | 1.864 |
FU | 0.896619 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.49 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.333 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.246 |
CL | 8.699 |
T12 | 0.514 |
hERG | 0.026 |
Ames | 0.016 |
ROA | 0.935 |
SkinSen | 0.582 |
Carcinogencity | 0.598 |
EI | 0.769 |
Respiratory | 0.947 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.984927 |