NPs Basic Information

Name
Glycerol
Molecular Formula C3H8O3
IUPAC Name*
propane-1,2,3-triol
SMILES
C(C(CO)O)O
InChI
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKey
PEDCQBHIVMGVHV-UHFFFAOYSA-N
Synonyms
glycerol; glycerin; 56-81-5; Glycerine; PROPANE-1,2,3-TRIOL; 1,2,3-Propanetriol; Glycyl alcohol; Trihydroxypropane; Glyceritol; Propanetriol; 1,2,3-trihydroxypropane; Osmoglyn; Grocolene; Glysanin; Glyrol; Glycerin, synthetic; Dagralax; Glycerinum; Ophthalgan; Vitrosupos; Glycerin, anhydrous; Synthetic glycerin; Synthetic glycerine; Optim; Moon; Star; Incorporation factor; Glycerolum; 90 Technical glycerine; Glycerin mist; Glycerin (mist); 25618-55-7; Citifluor AF 2; Bulbold; Cristal; Glicerina [DCIT]; Glycerine mist; Caswell No. 469; Glycerin [JAN]; FEMA No. 2525; Propanetriol (VAN); Glycerin base; Tryhydroxypropane; Glycerin, natural; Glycerin,anhydrous; Glicerol [INN-Spanish]; Glycerolum [INN-Latin]; Clyzerin, wasserfrei; Pricerine 9091; Clyzerin, wasserfrei [German]; Emery 916; CCRIS 2295; HSDB 492; Monoctanoin Component D; EPA Pesticide Chemical Code 063507; Collyrium Fresh-Eye Drops; AI3-00091; NSC 9230; Glycerol [INN]; BRN 0635685; IFP; di-o-tolylphenylphosphine; DYNASTIN 7; NSC-9230; MFCD00004722; PDC6A3C0OX; 1,2,3-trihydroxypropanol; INS NO.422; CHEBI:17754; INS-422; NSC9230; Glycerol (INN); M 314429; 101662-08-2; 144086-03-3; PZN 7474853; NCGC00090950-03; Diacylglycerol(35:0); DSSTox_CID_662; E-422; DSSTox_RID_75717; DSSTox_GSID_20663; 107283-02-3; 153050-05-6; 18803-09-3; 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, hexahydro-2-oxo-N-[6-oxo-6-(2-propenylaMino)hexyl]-, (3aS,4; 26403-55-4; Glycerol; Propane-1,2,3-Triol; Glicerina; Glicerol; Heterochromatin-specific nonhistone chromosomal protein HP-1; DAG 31:3; DAG 35:0; DAG(35:0); Glycerol, ACS reagent, >=99.5%; Glyceol Opthalgan; DG 31:3; DG 35:0; CAS-56-81-5; DG(31:3); DG(35:0); GOL; Mackstat H 66; WURCS=2.0/1,1,0/[h2h]/1/; Glycerin [USP:JAN]; RG-S; EINECS 200-289-5; UNII-PDC6A3C0OX; Neutracett; Glyceol; Glyzerin; Oelsuess; glycerine usp; Artifical tears; D-glycerol; L-glycerol; Organic Glycerin; Organic Glycerine; Glycerine (crude); 1,3-Propanetriol; Glycerol, ultrapure; Glycerin USP grade; Glycerine 96%; Glycerol 85%; diacylglycerol 31:3; diacylglycerol 35:0; 8043-29-6; Glycerin 99.5%; Glycerine 96% USP; 1,3-Trihydroxypropane; 90 Technical glycerin; Emery 912; diacylglycerol(31:3); GLYCERIN [HSDB]; GLYCERIN [INCI]; GLYCEROL [FHFI]; GLYCERIN [II]; GLYCEROL [MI]; GLYCERIN [VANDF]; Dl-[1-13C]Glycerol; GLYCERINUM [HPUS]; E 422; Glycerin (JP17/USP); Glycerin 99.5% USP; Glycerine 99.7% USP; GLYCEROL [MART.]; bmse000184; bmse000807; bmse000856; CHEMBL692; GLYCERIN [USP-RS]; GLYCEROL [WHO-DD]; GLYCEROL [WHO-IP]; MolMap_000024; EC 200-289-5; Glycerol, >=99.5%; Glycerol, biochemical grade; Glycerin Reagent Grade ACS; WLN: Q1YQ1Q; Glycerine (Fragrance Grade); 2-hydroxylpropane-1,3-diol; Glycerol, LR, >=98%; Glycerol, analytical standard; 4-01-00-02751 (Beilstein Handbook Reference); Glycerol, Cell Culture Grade; Glycerol-[1,3-13C2]; Glycerol min 98%, anhydrous; Glycerol, >=99% (GC); GLYCERIN [ORANGE BOOK]; GLYCEROL [EP IMPURITY]; GTPL5195; QSPL 181; GLYCEROL [EP MONOGRAPH]; DTXSID9020663; GLYCERIN [USP MONOGRAPH]; Glycerol, AR, >=99.5%; Pentrioxido sulfurico glycerincol; Glycerol, >99%, FCC, FG; Glycerol, technical grade, 95%; Glycerol, ultrapure, HPLC Grade; 2w97; CHEBI:131416; CHEBI:178017; CHEBI:189439; GLYCEROL 85% [WHO-DD]; Glycerol, ACS reagent, 99.5%; Glycerol, Molecular Biology Grade; GLYCEROLUM [WHO-IP LATIN]; GLYCERIN,ANHYDROUS [VANDF]; Pharmakon1600-01300020; ZINC895048; Glycerol, Vetec(TM) reagent grade; HY-B1659; STR02073; Glycerine 912 (96% CP/USP); Tox21_111043; Tox21_202077; Tox21_300144; c0066; DAG(31:3); Glycerol, BioXtra, >=99% (GC); Glycerol, ReagentPlus(R), >=99%; NSC759633; s2766; STL199174; 2-PROPANOL, 1,3-DIHYDROXY-; AKOS000120102; CS-6964; DB09462; Glycerol, USP, 99.0-101.0%; NSC-759633; SB83762; GLYCERIN; PROPANE-1,2,3-TRIOL; Glycerolglycerin; Propane-1,2,3-Triol; Glycerol, SAJ first grade, >=98.0%; NCGC00090950-01; NCGC00090950-02; NCGC00090950-04; NCGC00090950-05; NCGC00253975-01; NCGC00259626-01; BP-31039; E422; Glycerol, for molecular biology, >=99%; Glycerol, JIS special grade, >=99.0%; Glycerol, Vetec(TM) reagent grade, 99%; Glycerin, meets USP testing specifications; FT-0626742; FT-0669018; FT-0697060; G0316; Glycerol, ultrapure, Spectrophotometric Grade; EN300-19328; Glycerol, ReagentPlus(R), >=99.0% (GC); Glycerol, spectrophotometric grade, >=99.5%; C00116; D00028; D92249; A831186; Glycerol, tested according to Ph.Eur., anhydrous; Q132501; BRD-K73866522-001-02-6; Glycerol-Gelatine, for mounting (histochemical slides); F0001-1470; 8DFDFCD7-1ED2-4373-845E-054F5AD00089; Glycerin, United States Pharmacopeia (USP) Reference Standard; Glycerin, Pharmaceutical Secondary Standard; Certified Reference Material; Glycerol, BioUltra, for molecular biology, anhydrous, >=99.5% (GC); Glycerol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.0-101.0%; Glycerol, puriss. p.a., ACS reagent, anhydrous, dist., >=99.5% (GC); Glycerol, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for electrophoresis, >=99% (GC); Glycerol, puriss., meets analytical specification of Ph. Eur., BP, USP, FCC, E422, anhydrous, 99.0-101.0% (alkalimetric)
CAS 56-81-5
PubChem CID 753
ChEMBL ID CHEMBL692
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: Sugar alcohols

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: 92.09 ALogp: -1.8
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 0
Heavy Atoms: 6 QED Weighted: 0.405

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.159 MDCK Permeability: 0.02102864
Pgp-inhibitor: 0 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.66 20% Bioavailability (F20%): 0.767
30% Bioavailability (F30%): 0.803

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.239 Plasma Protein Binding (PPB): 9.32%
Volume Distribution (VD): 0.64 Fu: 89.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.058
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.112
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.078
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.149
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 3.143 Half-life (T1/2): 0.873

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.051
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.01 Maximum Recommended Daily Dose: 0.003
Skin Sensitization: 0.11 Carcinogencity: 0.035
Eye Corrosion: 0.019 Eye Irritation: 0.988
Respiratory Toxicity: 0.013
*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
ENC000161 0.379 D09MXS 0.324
ENC000057 0.368 D0P7EK 0.324
ENC005511 0.357 D06HZY 0.286
ENC000405 0.324 D0X2IE 0.250
ENC000136 0.324 D09KDV 0.250
ENC001005 0.278 D03ZFN 0.250
ENC001474 0.250 D06QDR 0.244
ENC001758 0.250 D02UDJ 0.231
ENC000307 0.250 D07AHW 0.211
ENC000147 0.238 D08QME 0.205
*Note: the compound similarity was calculated by RDKIT.