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2-azaniumylbenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 975a116a-3412-4a8c-a683-03c0e4de7b2e
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids
IUPAC Name 2-azaniumylbenzoate
SMILES (Canonical) C1=CC=C(C(=C1)C(=O)[O-])[NH3+]
SMILES (Isomeric) C1=CC=C(C(=C1)C(=O)[O-])[NH3+]
InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
InChI Key RWZYAGGXGHYGMB-UHFFFAOYSA-N
Popularity 36 references in papers

Physical and Chemical Properties

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Molecular Formula C7H7NO2
Molecular Weight 137.14 g/mol
Exact Mass 137.047678466 g/mol
Topological Polar Surface Area (TPSA) 67.80 Ų
XlogP 1.90
Atomic LogP (AlogP) -1.08
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-azaniumylbenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 + 0.9281 92.81%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7883 78.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9727 97.27%
OATP1B3 inhibitior + 0.9638 96.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9492 94.92%
P-glycoprotein inhibitior - 0.9861 98.61%
P-glycoprotein substrate - 0.9849 98.49%
CYP3A4 substrate - 0.7890 78.90%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8502 85.02%
CYP3A4 inhibition - 0.9857 98.57%
CYP2C9 inhibition - 0.7620 76.20%
CYP2C19 inhibition - 0.9060 90.60%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition + 0.5866 58.66%
CYP2C8 inhibition - 0.9300 93.00%
CYP inhibitory promiscuity - 0.9155 91.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5262 52.62%
Carcinogenicity (trinary) Non-required 0.7596 75.96%
Eye corrosion - 0.8127 81.27%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.7308 73.08%
Skin corrosion - 0.9671 96.71%
Ames mutagenesis - 0.7970 79.70%
Human Ether-a-go-go-Related Gene inhibition - 0.9217 92.17%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation - 0.7718 77.18%
Respiratory toxicity - 0.7111 71.11%
Reproductive toxicity - 0.6333 63.33%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6056 60.56%
Acute Oral Toxicity (c) III 0.6211 62.11%
Estrogen receptor binding - 0.9519 95.19%
Androgen receptor binding - 0.7187 71.87%
Thyroid receptor binding - 0.7303 73.03%
Glucocorticoid receptor binding - 0.9116 91.16%
Aromatase binding - 0.8799 87.99%
PPAR gamma - 0.5765 57.65%
Honey bee toxicity - 0.9693 96.93%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9051 90.51%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.25% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.57% 96.09%
CHEMBL2581 P07339 Cathepsin D 81.95% 98.95%

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.
There are no matching plants.

Cross-Links

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PubChem 3734162
NPASS NPC130931
ChEMBL CHEMBL14173