NPs Basic Information

Name
Lactic Acid
Molecular Formula C3H6O3
IUPAC Name*
2-hydroxypropanoic acid
SMILES
CC(C(=O)O)O
InChI
InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)
InChIKey
JVTAAEKCZFNVCJ-UHFFFAOYSA-N
Synonyms
lactic acid; 2-hydroxypropanoic acid; DL-Lactic acid; 50-21-5; 2-hydroxypropionic acid; Milk acid; lactate; Tonsillosan; Racemic lactic acid; Ordinary lactic acid; Ethylidenelactic acid; Lactovagan; Acidum lacticum; 26100-51-6; Lactic acid, dl-; Propanoic acid, 2-hydroxy-; Kyselina mlecna; Lacticum acidum; DL-Milchsaeure; (+/-)-Lactic acid; 598-82-3; 1-Hydroxyethanecarboxylic acid; Aethylidenmilchsaeure; alpha-Hydroxypropionic acid; (RS)-2-Hydroxypropionsaeure; FEMA No. 2611; Kyselina 2-hydroxypropanova; Propionic acid, 2-hydroxy-; Purac FCC 80; Purac FCC 88; CCRIS 2951; HSDB 800; (+-)-2-Hydroxypropanoic acid; Lurex; Lactic acid, tech grade; Propanoic acid, hydroxy-; SY-83; DL- lactic acid; NSC 367919; 2-Hydroxypropionicacid; AI3-03130; MFCD00004520; HIPURE 88; NSC-367919; .alpha.-Hydroxypropanoic acid; .alpha.-Hydroxypropionic acid; (R)-2-Hydroxy-propionic acid;H-D-Lac-OH; INS NO.270; E 270; (+/-)-2-hydroxypropanoic acid; CHEBI:78320; INS-270; 3B8D35Y7S4; Lactic acid USP; NCGC00090972-01; 2-hydroxy-propionic acid; Lactic acid (natural); E-270; DSSTox_CID_3192; alpha-Hydroxypropanoic acid; C01432; DSSTox_RID_76915; DSSTox_GSID_23192; Milchsaure [German]; Lactic acid [JAN]; Milchsaure; FEMA Number 2611; Kyselina mlecna [Czech]; 163894-00-6; Cheongin samrakhan; CAS-50-21-5; Cheongin Haewoohwan; Cheongin Haejanghwan; Kyselina 2-hydroxypropanova [Czech]; EINECS 200-018-0; EINECS 209-954-4; Lactic acid [USP:JAN]; EPA Pesticide Chemical Code 128929; BRN 5238667; lactasol; 1-Hydroxyethane 1-carboxylic acid; Biolac; UNII-3B8D35Y7S4; 2-Hydroxy-2-methylacetic acid; Chem-Cast; L- Lactic acid; Lactate (TN); Lactic acid,buffered; 4b5w; Propanoic acid, (+-); DL-Lactic Acid, Racemic; (.+/-.)-Lactic acid; EC 200-018-0; Lactic acid (7CI,8CI); Lactic acid (JP17/USP); Lactic acid, 85%, FCC; Lactic Acid, Racemic, USP; NCIOpen2_000884; LACTIC ACID (+-); DL-LACTIC ACID [MI]; LACTIC ACID [WHO-IP]; (RS)-2-hydroxypropanoic acid; Lactic Acid (Fragrance Grade); LACTICUM ACIDUM [HPUS]; DL-Lactic Acid (90per cent); CHEMBL1200559; DTXSID7023192; Lactic acid, natural, >=85%; BDBM23233; L-lactic acid or dl-lactic acid; Lactic Acid, 85 Percent, FCC; LACTIC ACID, DL- [II]; DL-Lactic acid, ~90% (T); DL-Lactic acid, AR, >=88%; DL-Lactic acid, LR, >=88%; DL- LACTIC ACID [WHO-DD]; Lactic Acid, 10 Percent Solution; HY-B2227; Propanoic acid, 2-hydroxy- (9CI); Tox21_111049; Tox21_202455; Tox21_303616; BBL027466; NSC367919; STL282744; AKOS000118855; AKOS017278364; Tox21_111049_1; ACIDUM LACTICUM [WHO-IP LATIN]; AM87208; DB04398; SB44647; SB44652; Propanoic acid,2-hydroxy-,(.+/-.)-; 2-Hydroxypropionic acid, DL-Lactic acid; NCGC00090972-02; NCGC00090972-03; NCGC00257515-01; NCGC00260004-01; 26811-96-1; Lactic Acid, 85 Percent, Reagent, ACS; DB-071134; CS-0021601; FT-0624390; FT-0625477; FT-0627927; FT-0696525; FT-0774042; L0226; EN300-19542; Lactic acid, meets USP testing specifications; D00111; F71201; A877374; DL-Lactic acid, SAJ first grade, 85.0-92.0%; Q161249; DL-Lactic acid, JIS special grade, 85.0-92.0%; F2191-0200; BC10F553-5D5D-4388-BB74-378ED4E24908; Lactic acid, United States Pharmacopeia (USP) Reference Standard; Lactic acid, Pharmaceutical Secondary Standard; Certified Reference Material; DL-Lactic acid 90%, synthetic, meets the analytical specifications of Ph. Eur.; 152-36-3
CAS 50-21-5
PubChem CID 612
ChEMBL ID CHEMBL1200559
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Alpha hydroxy acids and d
          • Direct Parent: Alpha hydroxy acids and d

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 90.08 ALogp: -0.7
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.931 MDCK Permeability: 0.00352008
Pgp-inhibitor: 0.001 Pgp-substrate: 0.539
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.034
30% Bioavailability (F30%): 0.009

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.229 Plasma Protein Binding (PPB): 12.67%
Volume Distribution (VD): 0.703 Fu: 84.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.014 CYP1A2-substrate: 0.248
CYP2C19-inhibitor: 0.022 CYP2C19-substrate: 0.503
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.191
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.224
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.061

ADMET: Excretion

Clearance (CL): 2.497 Half-life (T1/2): 0.88

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.406
Drug-inuced Liver Injury (DILI): 0.14 AMES Toxicity: 0.307
Rat Oral Acute Toxicity: 0.07 Maximum Recommended Daily Dose: 0.607
Skin Sensitization: 0.783 Carcinogencity: 0.107
Eye Corrosion: 0.36 Eye Irritation: 0.994
Respiratory Toxicity: 0.103
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000010 0.529 D08QGD 0.929
ENC000149 0.529 D09PUL 0.529
ENC000824 0.524 D00ZOF 0.500
ENC000031 0.500 D04CRL 0.400
ENC000289 0.429 D02UDJ 0.364
ENC000009 0.400 D08HZC 0.308
ENC000890 0.367 D0G4JI 0.300
ENC000351 0.364 D02FLB 0.294
ENC000141 0.346 D0P0QK 0.292
ENC000057 0.333 D01OPV 0.286
*Note: the compound similarity was calculated by RDKIT.