1,2-Benzenedicarboxylic Acid, Mono(Dimethylcyclohexyl) Ester (Predicted)
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Basic Info
| FADB-China ID | P1442 |
| Molecular Name | 1,2-Benzenedicarboxylic Acid, Mono(Dimethylcyclohexyl) Ester |
| Basis for prediction | DCHP |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5419 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9380 |
| Similarity (based on MCS) | 0.6923 |
| 2D Structure | |
| SMILES | CC1(C)CCC(OC(=O)c2ccccc2C(=O)O)CC1 |
| 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+ | 0.8649 |
| Human Intestinal Absorption | HIA+ | 0.9639 |
| Caco-2 Permeability | Caco2+ | 0.6845 |
| P-glycoprotein Substrate | Substrate | 0.6267 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6650 |
| Non-inhibitor | 0.8227 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8379 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.9604 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7388 |
| CYP450 2D6 Substrate | Non-substrate | 0.9066 |
| CYP450 3A4 Substrate | Substrate | 0.6287 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8750 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5000 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9027 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8234 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9632 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9706 |
| Non-inhibitor | 0.7995 | |
| AMES Toxicity | Non AMES toxic | 0.9317 |
| Carcinogens | Non-carcinogens | 0.8640 |
| Fish Toxicity | High FHMT | 0.9953 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9826 |
| Honey Bee Toxicity | High HBT | 0.6682 |
| Biodegradation | Not ready biodegradable | 0.8715 |
| Acute Oral Toxicity | III | 0.7261 |
| Carcinogenicity (Three-class) | Non-required | 0.6954 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.8043 | LogS |
| Caco-2 Permeability | 0.9611 | LogPapp, cm/s |
| Rat Acute Toxicity | 1.8084 | LD50, mol/kg |
| Fish Toxicity | -0.2934 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.8542 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |