(1Z,3E)-1,4-diaminobuta-1,3-diene-1,4-diolate
| Internal ID | a8911d39-bea3-4602-827e-d755eeb713ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ketene acetals |
| IUPAC Name | (1Z,3E)-1,4-diaminobuta-1,3-diene-1,4-diolate |
| SMILES (Canonical) | C(=C(N)[O-])C=C(N)[O-] |
| SMILES (Isomeric) | C(=C(\N)/[O-])\C=C(\N)/[O-] |
| InChI | InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2,7-8H,5-6H2/p-2/b3-1-,4-2+ |
| InChI Key | GBGBFESMVVCWBU-HSFFGMMNSA-L |
| Popularity | 0 references in papers |
| Molecular Formula | C4H6N2O2-2 |
| Molecular Weight | 114.10 g/mol |
| Exact Mass | 114.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 98.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.7185 | 71.85% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.4383 | 43.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9746 | 97.46% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.9920 | 99.20% |
| CYP3A4 substrate | - | 0.8355 | 83.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8628 | 86.28% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.7670 | 76.70% |
| CYP2C19 inhibition | - | 0.9085 | 90.85% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.8033 | 80.33% |
| CYP2C8 inhibition | - | 0.9925 | 99.25% |
| CYP inhibitory promiscuity | - | 0.8700 | 87.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.4136 | 41.36% |
| Eye corrosion | - | 0.7885 | 78.85% |
| Eye irritation | + | 0.9938 | 99.38% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.9496 | 94.96% |
| Ames mutagenesis | - | 0.7754 | 77.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8356 | 83.56% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9037 | 90.37% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5099 | 50.99% |
| Acute Oral Toxicity (c) | III | 0.6591 | 65.91% |
| Estrogen receptor binding | - | 0.6115 | 61.15% |
| Androgen receptor binding | - | 0.6152 | 61.52% |
| Thyroid receptor binding | - | 0.7351 | 73.51% |
| Glucocorticoid receptor binding | - | 0.7739 | 77.39% |
| Aromatase binding | - | 0.8041 | 80.41% |
| PPAR gamma | - | 0.5585 | 55.85% |
| Honey bee toxicity | - | 0.8502 | 85.02% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.8051 | 80.51% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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