NPs Basic Information

Name
Propylene Glycol
Molecular Formula C3H8O2
IUPAC Name*
propane-1,2-diol
SMILES
CC(CO)O
InChI
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
InChIKey
DNIAPMSPPWPWGF-UHFFFAOYSA-N
Synonyms
propylene glycol; 1,2-propanediol; propane-1,2-diol; 57-55-6; 1,2-Propylene glycol; 1,2-dihydroxypropane; 2-Hydroxypropanol; Isopropylene glycol; Methylethyl glycol; Methylethylene glycol; Monopropylene glycol; Dowfrost; Sirlene; Trimethyl glycol; alpha-Propyleneglycol; Propylene Glycol USP; 2,3-Propanediol; Solargard P; Solar Winter BAN; Methyl glycol; dl-Propylene glycol; DL-1,2-Propanediol; Ucar 35; Sentry Propylene Glycol; 1,2-Propylenglykol; (RS)-1,2-Propanediol; FEMA No. 2940; (+-)-1,2-Propanediol; PG 12; (+-)-Propylene glycol; Caswell No. 713; Kilfrost ABC-S; (+/-)-1,2-propanediol; alpha-Propylene glycol; 1,2-Propylenglykol [German]; CCRIS 5929; HSDB 174; Kollisolv pg; .alpha.-Propylene glycol; AI3-01898; 1,2-propandiol; propylenglycol; NSC 69860; SDM No. 27; 1,2-propane-diol; EPA Pesticide Chemical Code 068603; L-1,2-propanediol; CHEBI:16997; HOCH2CH(OH)Me; MeCH(OH)CH2OH; S-(+)-Propylene glycol; 1000PG; CH3CH(OH)CH2OH; HOCH2CH(OH)CH3; MFCD00064272; NSC-69860; 1,2-(RS)-Propanediol; Ins no.1520; Propylene glycol (solvent); Ins-1520; 1,2-Propanediol (8CI,9CI); 6DC9Q167V3; 1, 2-propanediol; 123120-98-9; NCGC00090739-02; DSSTox_CID_1206; ( inverted exclamation markA)-1,2-Propanediol; E-1520; DSSTox_RID_76010; DSSTox_GSID_21206; Prolugen; propylene-glycol; Ilexan P; General lube; 1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propylene glycol; Propylene Glycol (Propane-1,2-diol); CAS-57-55-6; 1,2 Propanediol; 1,2-propane diol; All purpose lubricant; EINECS 200-338-0; BRN 1340498; propyleneglycol; Propylene glycol [USP:JAN]; UNII-6DC9Q167V3; Propyleneglycolum; MFCD00004539; MFCD00066248; propylene glycerol; 1-2-propanediol; 1.2-propanediol; 1,2 -propanediol; 1,2-propyleneglycol; LS-1391; PROPANEDIOL-; Propylene glycol (TN); racemic propylene glycol; Propylene glycol dl-form; racemic 1,2-propanediol; JEFFCOOL P150; Propylene Glycol 50/50; bmse000302; Epitope ID:161748; EC 200-338-0; propylene glycol cefatrizine; DSSTox_RID_78594; Propylene glycol, FCC, FG; DSSTox_GSID_27863; 3-01-00-02142 (Beilstein Handbook Reference); 4254-16-4; MLS001055394; PROPYLENE GLYCOL [II]; PROPYLENE GLYCOL [MI]; WLN: QY1&1Q; Propylene Glycol Reagent Grade; PROPYLENE GLYCOL [FCC]; PROPYLENE GLYCOL [JAN]; CHEMBL286398; Propylene glycol (JP17/USP); 1,2-Propanediol, ACS reagent; PROPYLENE GLYCOL [FHFI]; PROPYLENE GLYCOL [HSDB]; PROPYLENE GLYCOL [INCI]; DTXSID0021206; PROPYLENE GLYCOL [VANDF]; (.+/-.)-1,2-Propanediol; 1,2-PDO; PROPYLENE GLYCOL [MART.]; PROPYLENE GLYCOL [USP-RS]; PROPYLENE GLYCOL [WHO-DD]; PROPYLENE GLYCOL [WHO-IP]; HMS3039O11; Propylene Glycol (Fragrance Grade); Propylene Glycol, Industrial Grade; (2RS)-PROPANE-1,2-DIOL; 1,2-Propanediol, LR, >=99%; BCP23677; CRB71005; HY-Y0921; NSC35747; NSC35748; NSC35749; NSC69860; Tox21_111003; Tox21_201812; Tox21_300006; Tox21_301441; 1,2-Propanediol, USP, 99.5%; BBL011472; NSC-35747; NSC-35748; NSC-35749; STL146584; 1,2-Propanediol, analytical standard; 1,2-Propanediol, puriss., 99.5%; AKOS000121049; AKOS016355793; PROPYLENE GLYCOL DL-FORM [MI]; DB01839; PROPYLENE GLYCOL [EP MONOGRAPH]; SB44656; SB44657; Poly(propylene glycol) average Mn 400; PROPYLENE GLYCOL [USP MONOGRAPH]; PROPYLENEGLYCOLUM [WHO-IP LATIN]; NCGC00090739-01; NCGC00090739-03; NCGC00090739-04; NCGC00254159-01; NCGC00255183-01; NCGC00259361-01; Poly(propylene glycol) average Mn 2000; Poly(propylene glycol) average Mn 4000; 1,2-Propanediol, ReagentPlus(R), 99%; BP-21014; E490; GLYCEROL IMPURITY C [EP IMPURITY]; SMR000677948; SY003769; SY003770; CAS-25322-69-4; DB-013280; PROPYLENE GLYCOL (SOLVENT) [VANDF]; 1,2-Propanediol, ACS reagent, >=99.5%; 1,2-Propanediol, ReagentPlus(R), >=99%; CS-0015917; E1520; FT-0605030; FT-0605236; FT-0606483; P0485; S6258; EN300-21726; 1,2-Propanediol, analytical reference material; 1,2-Propanediol, tested according to Ph.Eur.; C00583; D00078; 1,2-Propanediol 100 microg/mL in Acetonitrile; 1,2-Propanediol, p.a., ACS reagent, 99.5%; 1,2-Propanediol, SAJ first grade, >=99.0%; 1,2-Propanediol, SAJ special grade, >=99.0%; 1,2-Propanediol, Vetec(TM) reagent grade, 98%; Propylene Glycol, meets USP testing specifications; Q161495; J-502273; F1908-0071; Z106938868; 1,2-Propanediol, puriss. p.a., ACS reagent, >=99.5% (GC); Propylene glycol, British Pharmacopoeia (BP) Reference Standard; Propylene glycol, European Pharmacopoeia (EP) Reference Standard; Propylene glycol, United States Pharmacopeia (USP) Reference Standard; 1,2-Propanediol, meets analytical specification of Ph. Eur., BP, USP, >=99.5%; Propylene glycol, Pharmaceutical Secondary Standard; Certified Reference Material
CAS 57-55-6
PubChem CID 1030
ChEMBL ID CHEMBL286398
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: 1,2-diols

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: 76.09 ALogp: -0.9
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.454

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.657 MDCK Permeability: 0.00414986
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.238 Plasma Protein Binding (PPB): 7.53%
Volume Distribution (VD): 0.865 Fu: 87.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.048 CYP1A2-substrate: 0.194
CYP2C19-inhibitor: 0.02 CYP2C19-substrate: 0.757
CYP2C9-inhibitor: 0.003 CYP2C9-substrate: 0.296
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.31
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.142

ADMET: Excretion

Clearance (CL): 5.336 Half-life (T1/2): 0.792

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.056
Drug-inuced Liver Injury (DILI): 0.04 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.111 Carcinogencity: 0.041
Eye Corrosion: 0.041 Eye Irritation: 0.987
Respiratory Toxicity: 0.015
*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
ENC000147 0.467 D08QGD 0.316
ENC000031 0.400 D00AMQ 0.308
ENC000307 0.368 D02UDJ 0.273
ENC001474 0.368 D00ZOF 0.250
ENC000040 0.368 D0X2IE 0.238
ENC000016 0.333 D0P7EK 0.206
ENC000874 0.333 D06HZY 0.206
ENC000037 0.333 D09MXS 0.206
ENC001011 0.333 D09PUL 0.200
ENC005511 0.308 D07AHW 0.200
*Note: the compound similarity was calculated by RDKIT.