NPs Basic Information

Name
Indole-3-acetic acid
Molecular Formula C10H9NO2
IUPAC Name*
2-(1H-indol-3-yl)acetic acid
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
InChI
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
InChIKey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
Synonyms
indole-3-acetic acid; 87-51-4; 3-Indoleacetic acid; indoleacetic acid; Heteroauxin; 1H-Indole-3-acetic acid; 2-(1H-Indol-3-yl)acetic acid; 1H-indol-3-ylacetic acid; Rhizopin; Indol-3-ylacetic acid; 3-Indolylacetic acid; 3-Iaa; Rhizopon A; 3-(Carboxymethyl)indole; auxin; Hexteroauxin; beta-Indoleacetic acid; indoleacetate; Acetic acid, indolyl-; IAA; Heteroauxinhexteroauxiniaa; Indolylacetic acid; beta-Indolylacetic acid; Indolyl-3-acetic acid; indole-3-acetate; indole acetic acid; omega-Skatole carboxylic acid; Kyselina 3-indolyloctova; (1H-Indol-3-yl)-acetic acid; Indoleacetic acid (VAN); 3-indole acetic acid; (indol-3-yl)acetate; CCRIS 1014; EPA Pesticide Chemical Code 128915; Kyselina 3-indolyloctova [Czech]; (indol-3-yl)acetic acid; AI3-24131; 2-(3-Indolyl)acetic acid; NSC 3787; (1H-Indol-3-yl)acetic acid; 2-(indol-3-yl)ethanoic acid; 3-Indolylessigsaeure; .alpha.-IAA; .beta.-IAA; Indole 3-acetic acid; 3-Indole-Acetic acid; .beta.-Indoleacetic acid; MFCD00005636; .beta.-Indolylacetic acid; .beta.-Indole-3-acetic acid; CHEMBL82411; .omega.-Skatole carboxylic acid; CHEBI:16411; .alpha.-Indol-3-yl-acetic acid; NSC3787; 6U1S09C61L; NSC-3787; 3-indoleacetate; DSSTox_CID_738; DSSTox_RID_75762; DSSTox_GSID_20738; 1H-Indole-3-acetate; (1H-indol-3-yl)acetate; CAS-87-51-4; IES; SMR000471855; EINECS 201-748-2; Indolylacetate; b-Indoleacetate; UNII-6U1S09C61L; b-Indolylacetate; 3-Indolylacetate; alpha-IAA; beta-Indoleacetate; beta-IAA; 1H-Indole-3-acetic acid (9CI); beta-Indolylacetate; Indol-3-ylacetate; Indolyl-3-acetate; Skatole carboxylate; b-Indoleacetic acid; IAC; b-Indolylacetic acid; Indole-3acetic acid; indol-3-acetic acid; indole-3-acetic aicd; 3-indolyl acetic acid; 3-indolyl-acetic acid; Skatole carboxylic acid; Acid, 6; 2-(3-Indolyl)acetate; Indole-3-acetic-t acid; 1H-indol-3-acetic acid; Maybridge1_006755; 1H-Indole 3-acetic acid; beta-Indole-3-acetic acid; bmse000177; (1H-Indol-3-yl)-acetate; 3-Indoleacetic acid, 98%; 3-Indoleacetic acid, 99%; Oprea1_602123; SCHEMBL26344; MLS001066408; MLS001331664; MLS001332399; MLS001332400; 3-Indolylmethylcarboxylic acid; alpha-Indol-3-yl-acetic acid; Indole-3-acetic acid (8CI); INDOLEACETIC ACID [MI]; WLN: T56 BMJ D1VQ; [3H]-IAA; DTXSID5020738; HMS560L01; ZINC83860; AMY2736; INDOLE ACETIC ACID [INCI]; 2-(1H-indol-3-yl)-acetic acid; HMS2269G24; HMS3604M04; ACT03586; ALBB-006264; BCP26623; Tox21_202284; Tox21_302731; BBL009348; BDBM50201883; CCG-51070; s4799; STK397461; AKOS000119890; 1H-Indole-3-acetic-a-t acid (9CI); AC-2974; CG-0522; CS-6287; DB07950; SDCCGMLS-0066204.P001; 3-Indoleacetic acid, >=98.0% (T); NCGC00247039-01; NCGC00247039-02; NCGC00256391-01; NCGC00259833-01; HY-18569; SY003464; DB-011566; BB 0242380; EU-0099905; FT-0627215; FT-0695803; I0022; 3-Indoleacetic acid, technical, >=95% (T); EN300-17303; 87I514; C00954; I-1000; I-1040; Q411208; SR-01000596909; 2-(1H-indol-3-yl)acetic acid;Indole-3-acetic acid; 3-Indoleacetic acid, SAJ special grade, >=98.5%; SR-01000596909-1; SR-01000596909-2; 3-Indolyl acetic acid 100 microg/mL in Acetonitrile; Z56913182; 2-(3-Indolyl)acetic acid 3-(Carboxymethyl)-1H-indole; 3-Indoleacetic acid, PESTANAL(R), analytical standard; F0722-8837; 0A0524AE-D755-4E91-A73A-2AD867FE676A; 3-Indoleacetic acid, plant cell culture tested, crystalline
CAS 87-51-4
PubChem CID 802
ChEMBL ID CHEMBL82411
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indolyl carboxylic acids
          • Direct Parent: Indole-3-acetic acid deri

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 175.18 ALogp: 1.4
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 53.1 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.736

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.501 MDCK Permeability: 0.00001460
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.324 Plasma Protein Binding (PPB): 79.15%
Volume Distribution (VD): 0.251 Fu: 12.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.156 CYP1A2-substrate: 0.156
CYP2C19-inhibitor: 0.068 CYP2C19-substrate: 0.088
CYP2C9-inhibitor: 0.05 CYP2C9-substrate: 0.967
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.536
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 7.532 Half-life (T1/2): 0.92

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.198
Drug-inuced Liver Injury (DILI): 0.951 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.668 Maximum Recommended Daily Dose: 0.029
Skin Sensitization: 0.5 Carcinogencity: 0.134
Eye Corrosion: 0.099 Eye Irritation: 0.921
Respiratory Toxicity: 0.281
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.