Oxazol-4-amine

Details

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Internal ID b77225d9-50ad-434e-bb7e-ef44770211b0
Taxonomy Organoheterocyclic compounds > Imidolactams
IUPAC Name 1,3-oxazol-4-amine
SMILES (Canonical) C1=C(N=CO1)N
SMILES (Isomeric) C1=C(N=CO1)N
InChI InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2
InChI Key NXWFZLSDGBWCMN-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C3H4N2O
Molecular Weight 84.08 g/mol
Exact Mass 84.032362755 g/mol
Topological Polar Surface Area (TPSA) 52.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.26
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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110926-01-7
1,3-OXAZOL-4-AMINE
4-Oxazolamine
4-aminooxazole
DTXSID90616619
AKOS016009871
AB65031
AT33900
CS-0133651
EN300-74987
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Oxazol-4-amine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 + 0.7093 70.93%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Lysosomes 0.5569 55.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9682 96.82%
OATP1B3 inhibitior + 0.9502 95.02%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9484 94.84%
P-glycoprotein inhibitior - 0.9871 98.71%
P-glycoprotein substrate - 0.9706 97.06%
CYP3A4 substrate - 0.7880 78.80%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8561 85.61%
CYP3A4 inhibition - 0.9801 98.01%
CYP2C9 inhibition - 0.9001 90.01%
CYP2C19 inhibition - 0.8640 86.40%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.5529 55.29%
CYP2C8 inhibition - 0.9557 95.57%
CYP inhibitory promiscuity - 0.9046 90.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Warning 0.3680 36.80%
Eye corrosion - 0.8665 86.65%
Eye irritation + 0.9941 99.41%
Skin irritation - 0.5944 59.44%
Skin corrosion - 0.8635 86.35%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition - 0.7692 76.92%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.8254 82.54%
skin sensitisation - 0.9238 92.38%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.5479 54.79%
Acute Oral Toxicity (c) III 0.4776 47.76%
Estrogen receptor binding - 0.9213 92.13%
Androgen receptor binding - 0.9193 91.93%
Thyroid receptor binding - 0.8133 81.33%
Glucocorticoid receptor binding - 0.8836 88.36%
Aromatase binding - 0.8269 82.69%
PPAR gamma - 0.8849 88.49%
Honey bee toxicity - 0.9224 92.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7400 74.00%
Fish aquatic toxicity - 0.9726 97.26%

Targets

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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
CHEMBL3401 O75469 Pregnane X receptor 82.51% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.00% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Chaenomeles sinensis
Euonymus alatus
Rauvolfia verticillata
Salvia miltiorrhiza

Cross-Links

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PubChem 21655019
NPASS NPC22999