Aniline

Details

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Internal ID 04657aef-9dbf-4b75-a7ac-98e6b22231c6
Taxonomy Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines
IUPAC Name aniline
SMILES (Canonical) C1=CC=C(C=C1)N
SMILES (Isomeric) C1=CC=C(C=C1)N
InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
InChI Key PAYRUJLWNCNPSJ-UHFFFAOYSA-N
Popularity 43,634 references in papers

Physical and Chemical Properties

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Molecular Formula C6H7N
Molecular Weight 93.13 g/mol
Exact Mass 93.057849228 g/mol
Topological Polar Surface Area (TPSA) 26.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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Benzenamine
Phenylamine
62-53-3
Aminobenzene
Aminophen
Arylamine
Kyanol
Anilin
Cyanol
Benzeneamine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aniline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 + 0.9656 96.56%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.9000 90.00%
Subcellular localzation Lysosomes 0.8707 87.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9833 98.33%
OATP1B3 inhibitior + 0.9618 96.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9390 93.90%
P-glycoprotein inhibitior - 0.9876 98.76%
P-glycoprotein substrate - 0.9877 98.77%
CYP3A4 substrate - 0.8898 88.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4369 43.69%
CYP3A4 inhibition - 0.9558 95.58%
CYP2C9 inhibition - 0.7538 75.38%
CYP2C19 inhibition - 0.6150 61.50%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.5372 53.72%
CYP2C8 inhibition - 0.9682 96.82%
CYP inhibitory promiscuity - 0.7944 79.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6776 67.76%
Eye corrosion + 0.9895 98.95%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.8680 86.80%
Skin corrosion + 0.7849 78.49%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8694 86.94%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.9000 90.00%
skin sensitisation + 0.8751 87.51%
Respiratory toxicity - 0.9333 93.33%
Reproductive toxicity - 0.9667 96.67%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.4589 45.89%
Acute Oral Toxicity (c) II 0.7555 75.55%
Estrogen receptor binding - 0.8902 89.02%
Androgen receptor binding - 0.7062 70.62%
Thyroid receptor binding - 0.8320 83.20%
Glucocorticoid receptor binding - 0.8665 86.65%
Aromatase binding - 0.8685 86.85%
PPAR gamma - 0.8118 81.18%
Honey bee toxicity - 0.9627 96.27%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.8700 87.00%
Fish aquatic toxicity + 0.6418 64.18%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.95% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 89.60% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.23% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.86% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.36% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.48% 86.33%

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.
Camellia sinensis
Trigonella foenum-graecum

Cross-Links

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PubChem 6115
LOTUS LTS0032307
wikiData Q186414