Natural Product: ENC000189

NPs Basic Information

Download MOL File
Name
Furfuryl alcohol
Molecular Formula C5H6O2
IUPAC Name*
furan-2-ylmethanol
SMILES
C1=COC(=C1)CO
InChI
InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChIKey
XPFVYQJUAUNWIW-UHFFFAOYSA-N
Synonyms
FURFURYL ALCOHOL; 98-00-0; 2-Furanmethanol; furan-2-ylmethanol; 2-Furylmethanol; 2-Furancarbinol; 2-Furylcarbinol; Furfural alcohol; 2-Furanylmethanol; Furfuranol; 2-Furfuryl alcohol; Furfuralcohol; Furfurylalcohol; 2-(Hydroxymethyl)furan; 5-Hydroxymethylfuran; Furyl alcohol; 2-Hydroxymethylfuran; alpha-Furylcarbinol; Furylcarbinol; Furfurol; Furan-2-yl-methanol; 2-Furfurylalkohol; Furfurylcarb; Methanol, (2-furyl)-; (2-furyl)methanol; 2-hydroxymethylfurane; Furylcarbinol (VAN); Furan-2-methanol; 2-Furane-methanol; NCI-C56224; (furan-2-yl)methanol; FEMA No. 2491; 25212-86-6; 2-furanemethanol; NSC 8843; Qo furfuryl alcohol; .alpha.-Furylcarbinol; CHEBI:207496; .alpha.-Furfuryl alcohol; DTXSID2025347; D582054MUH; NSC-8843; Furfuryl alcohol, 98%; DSSTox_CID_5347; (2-FURYL)-METHANOL (FURFURYLALCOHOL); DSSTox_RID_77760; DSSTox_GSID_25347; Furanmethanol; 2-Furfurylalkohol [Czech]; CAS-98-00-0; CCRIS 2922; HSDB 711; EINECS 202-626-1; UN2874; BRN 0106291; furylmethanol; UNII-D582054MUH; AI3-01171; 2-furan carbinol; 2-Furfurylalcohol; FU2; alpha -Furylcarbinol; MFCD00003252; PFFA; (2-furyl)-Methanol; alpha-Furfuryl alcohol; Furfuryl alcohol [UN2874] [Poison]; 2-Hydroxymethyl-Furan; alpha -Furfuryl alcohol; Furfuryl alcohol, 8CI; 2- FURANCARBINOL; FURFURYLALCOHOLRESIN; 2- FURANYLMETHANOL; 2-Furfurylalkohol(CZECH); Epitope ID:136037; EC 202-626-1; furfuryl alcohol (furfurol); WLN: T5OJ B1Q; 5-17-03-00338 (Beilstein Handbook Reference); 2-Furane-methanol (furfurol); FURFURYL ALCOHOL [MI]; FURFURYL ALCOHOL [FCC]; CHEMBL308187; FURFURYL ALCOHOL [FHFI]; FURFURYL ALCOHOL [HSDB]; FURFURYL ALCOHOL [IARC]; CHEBI:53371; FEMA 2491; Furfuryl alcohol, >=97%, FG; NSC8843; 2-Furanmethanol (furfuryl alcohol); 2-Furylmethanol (ACD/Name 4.0); STR01021; ZINC1648266; Tox21_202102; Tox21_303093; Furfuryl alcohol, analytical standard; AKOS000119178; AM81811; UN 2874; Furfuryl alcohol [UN2874] [Poison]; Furfuryl alcohol, natural, >=95%, FG; NCGC00249166-01; NCGC00256987-01; NCGC00259651-01; 93793-62-5; DB-016149; F0076; FT-0626576; FT-0668910; EN300-19106; C20441; Q27335; A845784; J-521401; F0001-2310; Z104472794
CAS 98-00-0
PubChem CID 7361
ChEMBL ID CHEMBL308187
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Heteroaromatic compounds
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Heteroaromatic compounds

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 98.1 ALogp: 0.3
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 33.4 Aromatic Rings: 1
Heavy Atoms: 7 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.367 MDCK Permeability: 0.00010791
Pgp-inhibitor: 0 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.07
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.931 Plasma Protein Binding (PPB): 66.11%
Volume Distribution (VD): 3.282 Fu: 61.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.528 CYP1A2-substrate: 0.24
CYP2C19-inhibitor: 0.089 CYP2C19-substrate: 0.27
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.11
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.485
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.271

ADMET: Excretion

Clearance (CL): 9.128 Half-life (T1/2): 0.898

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.23 AMES Toxicity: 0.11
Rat Oral Acute Toxicity: 0.824 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.379 Carcinogencity: 0.851
Eye Corrosion: 0.228 Eye Irritation: 0.989
Respiratory Toxicity: 0.776
*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.