NPs Basic Information

Name
4-Methoxybenzyl formate
Molecular Formula C9H10O3
IUPAC Name*
(4-methoxyphenyl)methyl formate
SMILES
COC1=CC=C(C=C1)COC=O
InChI
InChI=1S/C9H10O3/c1-11-9-4-2-8(3-5-9)6-12-7-10/h2-5,7H,6H2,1H3
InChIKey
XPDORSROGAZEGY-UHFFFAOYSA-N
Synonyms
4-Methoxybenzyl formate; Anisyl formate; 122-91-8; (4-methoxyphenyl)methyl formate; p-Methoxybenzyl formate; Anisyl alcohol, formate; Anisyl methanoate; Benzenemethanol, 4-methoxy-, 1-formate; p-Methoxybenzyl alcohol, formate; BENZENEMETHANOL, 4-METHOXY-, FORMATE; p-Anisyl formate; Benzyl alcohol, p-methoxy-, formate; 4-Methoxybenzenemethyl formate; FEMA No. 2101; 7N0ADO5BXI; NSC-5949; Anisyl formate (natural); Methoxybenzyl methanoate, p-; NSC 5949; EINECS 204-582-9; UNII-7N0ADO5BXI; AI3-02941; para-anisyl formate; anisyl alcohol formate; p-Methoxybenzyl methanoate; SCHEMBL6342; DSSTox_CID_27649; DSSTox_RID_82476; DSSTox_GSID_47649; ANISYL FORMATE [FCC]; ANISYL FORMATE [FHFI]; (4-methoxyphenyl)methyl ormate; CHEMBL3188181; DTXSID7047649; FEMA 2101; NSC5949; CHEBI:173752; ZINC1687335; Tox21_302535; Anisyl formate, >=90%, FCC, FG; AKOS024319071; NCGC00256666-01; AS-63839; CAS-122-91-8; Benzyl alcohol, p-methoxy-, formate (8CI); Q27268587
CAS 122-91-8
PubChem CID 61054
ChEMBL ID CHEMBL3188181
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyloxycarbonyls
          • Direct Parent: Benzyloxycarbonyls

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: 166.17 ALogp: 1.7
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.64

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.329 MDCK Permeability: 0.00003540
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.169

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.978 Plasma Protein Binding (PPB): 41.83%
Volume Distribution (VD): 2.208 Fu: 42.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.974 CYP1A2-substrate: 0.881
CYP2C19-inhibitor: 0.926 CYP2C19-substrate: 0.713
CYP2C9-inhibitor: 0.306 CYP2C9-substrate: 0.814
CYP2D6-inhibitor: 0.577 CYP2D6-substrate: 0.877
CYP3A4-inhibitor: 0.118 CYP3A4-substrate: 0.572

ADMET: Excretion

Clearance (CL): 10.204 Half-life (T1/2): 0.82

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.51
Drug-inuced Liver Injury (DILI): 0.638 AMES Toxicity: 0.935
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.46 Carcinogencity: 0.863
Eye Corrosion: 0.057 Eye Irritation: 0.886
Respiratory Toxicity: 0.035
*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.