1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, hydrochloride (Predicted)
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Basic Info
FADB-China ID | P0100 |
Molecular Name | 1,3,5-Triazine-2,4,6-triamine, polymer with formaldehyde, hydrochloride |
Basis for prediction | Melamine |
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.9180 |
Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9796 |
Similarity (based on MCS) | 0.7500 |
2D Structure | |
SMILES | C=O.Cl.Nc1nc(N)nc(N)n1 |
CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
Update Date | Jul 30, 2019 14:16 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9092 |
Human Intestinal Absorption | HIA+ | 0.9808 |
Caco-2 Permeability | Caco2+ | 0.5892 |
P-glycoprotein Substrate | Non-substrate | 0.8114 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9686 |
Non-inhibitor | 0.9578 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8509 |
Distribution | ||
Subcellular localization | Lysosome | 0.5244 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8883 |
CYP450 2D6 Substrate | Non-substrate | 0.8734 |
CYP450 3A4 Substrate | Non-substrate | 0.7794 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6858 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9667 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9724 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9270 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8532 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9433 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9417 |
Non-inhibitor | 0.9415 | |
AMES Toxicity | Non AMES toxic | 0.8003 |
Carcinogens | Non-carcinogens | 0.8687 |
Fish Toxicity | Low FHMT | 0.8059 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8488 |
Honey Bee Toxicity | Low HBT | 0.8278 |
Biodegradation | Not ready biodegradable | 0.9839 |
Acute Oral Toxicity | III | 0.6086 |
Carcinogenicity (Three-class) | Non-required | 0.5667 |
ADMET -- Regression
Model | Value | Unit |
---|---|---|
Aqueous solubility | -2.1004 | LogS |
Caco-2 Permeability | 1.3395 | LogPapp, cm/s |
Rat Acute Toxicity | 2.0527 | LD50, mol/kg |
Fish Toxicity | 1.9285 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.0447 | pIGC50, ug/L |
References
Title | Data Sources |
---|---|
Source | HPV EPA Chemicals |
PubChem Link | URL Link |