NPs Basic Information

Name
Benzoin
Molecular Formula C14H12O2
IUPAC Name*
2-hydroxy-1,2-diphenylethanone
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
InChIKey
ISAOCJYIOMOJEB-UHFFFAOYSA-N
Synonyms
BENZOIN; 119-53-9; 2-Hydroxy-1,2-diphenylethanone; 2-Hydroxy-2-phenylacetophenone; Benzoylphenylcarbinol; DL-BENZOIN; Ethanone, 2-hydroxy-1,2-diphenyl-; 579-44-2; alpha-Hydroxybenzyl phenyl ketone; Phenylbenzoyl carbinol; (+-)-Benzoin; 2-hydroxy-1,2-diphenylethan-1-one; alpha-Hydroxy-alpha-phenylacetophenone; Aerozoin; Phenyl-alpha-hydroxybenzyl ketone; FEMA No. 2132; NCI-C50011; Acetophenone, 2-hydroxy-2-phenyl-; NSC 8082; Wy 42956; Hydroxy-2-phenyl acetophenone; 2-hydroxy-1,2-diphenyl-ethanone; 2-hydroxy-1,2-di(phenyl)ethanone; NSC-8082; a-Hydroxybenzyl phenyl ketone; CHEMBL190677; L7J6A1NE81; CHEBI:17682; 2-hydroxy-1,2-diphenyl ethanone; Phenyl-.alpha.-hydroxybenzyl ketone; Ketone, .alpha.-hydroxybenzyl phenyl; NCGC00091396-02; .alpha.-Hydroxy-.alpha.-phenylacetophenone; DSSTox_CID_144; DSSTox_RID_75397; DSSTox_GSID_20144; desyl alcohol; DL-Benzoin; Desyl alcohol;(+/-)-2-Hydroxy-2-phenylacetophenone; CCRIS 75; CAS-119-53-9; (RS)-Benzoin; Benzoin (VAN); HSDB 384; Ketone, alpha-hydroxybenzyl phenyl; EINECS 204-331-3; EINECS 209-441-5; MFCD00004496; Fenyl-alpha-hydroxybenzylketon [Czech]; benzoine; BRN 0391839; UNII-L7J6A1NE81; Fenyl-alpha-hydroxybenzylketon; WY-42956; AI3-00851; Benzoin absolute; CCRIS 9123; Alpha-hydroxy-a-phenylacetophenone; PhCH(OH)COPh; PhCOCH(OH)Ph; Benzoin, 98%; (+/-)-benzoin; (1)-2-Hydroxy-1,2-diphenylethan-1-one; Benzoin, >=98%; BENZOIN [MI]; (.+/-.)-Benzoin; WLN: QYR&VR; SCHEMBL145; EC 204-331-3; Hyperabsolute benzoin, Siam; Benzoin, analytical standard; Oprea1_687165; 4-08-00-01279 (Beilstein Handbook Reference); 9000-72-0; MLS002152893; a-Hydroxy-a-phenylacetophenone; FEMA No. 2133; 2-hydroxy-2-phenyl-acetophenone; BENZOIN, (+/-)-; DTXSID1020144; Fenyl-.alpha.-hydroxybenzylketon; BDBM22728; FEMA 2132; HSDB 1929; NSC8082; alpha -Hydroxybenzyl phenyl ketone; HMS3039I03; Phenyl-alpha -hydroxybenzyl ketone; .alpha.-Hydroxybenzyl phenyl ketone; HY-B1550; Tox21_111126; Tox21_201888; Tox21_302790; STK358785; AKOS000118894; AKOS016038141; Tox21_111126_1; 2-Hydroxy-1,2-diphenylethanone, 9CI; Benzoin 100 microg/mL in Acetonitrile; CS-W020562; DB14020; alpha -Hydroxy-alpha -phenylacetophenone; NCGC00091396-01; NCGC00091396-03; NCGC00091396-05; NCGC00256433-01; NCGC00259437-01; AC-11139; Benzoin, Vetec(TM) reagent grade, 98%; BS-14748; SMR001224505; DB-018065; B0079; B0222; Benzoin Zone Refined (number of passes:40); Benzoin, purified by sublimation, >=99.5%; FT-0612530; FT-0626841; FT-0635908; FT-0635909; EN300-18095; C01408; D77908; (+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE; A804309; AE-848/06163047; Ethanone, 2-hydroxy-1,2-diphenyl-, (.+/-.)-; Q426819; SR-01000854680; J-004149; J-509605; SR-01000854680-2; Z57160197; F0001-0307; Ethanone, 2-hydroxy-1,2-diphenyl-, mixt. with aloe, storax and Tolu Balsam, tincture
CAS 119-53-9
PubChem CID 8400
ChEMBL ID CHEMBL190677
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Stilbenes
        • Subclass: Benzoins
          • Direct Parent: Benzoins

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: 212.24 ALogp: 2.1
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.792

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.667 MDCK Permeability: 0.00002650
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.792
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.509 Plasma Protein Binding (PPB): 90.97%
Volume Distribution (VD): 0.548 Fu: 3.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.474 CYP1A2-substrate: 0.111
CYP2C19-inhibitor: 0.498 CYP2C19-substrate: 0.21
CYP2C9-inhibitor: 0.341 CYP2C9-substrate: 0.18
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.305
CYP3A4-inhibitor: 0.022 CYP3A4-substrate: 0.315

ADMET: Excretion

Clearance (CL): 1.24 Half-life (T1/2): 0.564

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.034
Drug-inuced Liver Injury (DILI): 0.73 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.24 Carcinogencity: 0.048
Eye Corrosion: 0.003 Eye Irritation: 0.664
Respiratory Toxicity: 0.055
*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.