Malonic acid, ammonium salt
| Internal ID | 0e32f5bc-ac6a-4067-9fd5-c4c7246ceb06 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | azane;propanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H4O4.H3N/c4-2(5)1-3(6)7;/h1H2,(H,4,5)(H,6,7);1H3 |
| InChI Key | HEYGYQDRKHISNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H7NO4 |
| Molecular Weight | 121.09 g/mol |
| Exact Mass | 121.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| EINECS 239-485-0 |
| 15467-21-7 |
| azane;propanedioic acid |
| SCHEMBL558069 |
| DTXSID30935038 |
| HEYGYQDRKHISNT-UHFFFAOYSA-N |
| Propanedioic acid--ammonia (1/1) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6243 | 62.43% |
| Caco-2 | - | 0.6185 | 61.85% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6017 | 60.17% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9726 | 97.26% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.9924 | 99.24% |
| CYP3A4 substrate | - | 0.8357 | 83.57% |
| CYP2C9 substrate | + | 0.8246 | 82.46% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8288 | 82.88% |
| CYP2C9 inhibition | - | 0.9684 | 96.84% |
| CYP2C19 inhibition | - | 0.9692 | 96.92% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.9591 | 95.91% |
| CYP2C8 inhibition | - | 0.9967 | 99.67% |
| CYP inhibitory promiscuity | - | 0.9875 | 98.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6520 | 65.20% |
| Carcinogenicity (trinary) | Non-required | 0.7594 | 75.94% |
| Eye corrosion | + | 0.4534 | 45.34% |
| Eye irritation | + | 0.9920 | 99.20% |
| Skin irritation | - | 0.5520 | 55.20% |
| Skin corrosion | - | 0.6412 | 64.12% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8093 | 80.93% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9505 | 95.05% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5278 | 52.78% |
| Acute Oral Toxicity (c) | III | 0.8041 | 80.41% |
| Estrogen receptor binding | - | 0.9553 | 95.53% |
| Androgen receptor binding | - | 0.9479 | 94.79% |
| Thyroid receptor binding | - | 0.8575 | 85.75% |
| Glucocorticoid receptor binding | - | 0.9028 | 90.28% |
| Aromatase binding | - | 0.9247 | 92.47% |
| PPAR gamma | - | 0.7483 | 74.83% |
| Honey bee toxicity | - | 0.9785 | 97.85% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.9800 | 98.00% |
| Fish aquatic toxicity | - | 0.8077 | 80.77% |
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