Natural Product: ENC000342

NPs Basic Information

Download MOL File
Name
1,2,3,4-Tetramethylbenzene
Molecular Formula C10H14
IUPAC Name*
1,2,3,4-tetramethylbenzene
SMILES
CC1=C(C(=C(C=C1)C)C)C
InChI
InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
InChIKey
UOHMMEJUHBCKEE-UHFFFAOYSA-N
Synonyms
1,2,3,4-TETRAMETHYLBENZENE; 488-23-3; Prehnitene; Prehnitol; Benzene, 1,2,3,4-tetramethyl-; TETRAMETHYLBENZENE; 96WT7D2WXJ; 1,2,3,4-tetramethyl-benzene; 25619-60-7; CHEBI:38997; MFCD00008521; NSC-93932; Benzene, tetramethyl-; EINECS 207-673-1; NSC 93932; UNII-96WT7D2WXJ; Prehenitene; CCRIS 8659; Tetramethylbenzenes; tetra-methyl benzene; 1,3,4-Tetramethylbenzene; UNII-5L4Y5PFP1R; 5L4Y5PFP1R; Benzene,2,3,4-tetramethyl-; CHEMBL1797278; DTXSID4060072; Tetramethylbenzene (all isomers); AMY25690; BCP07046; NSC93932; ZINC1609579; 1,2,3,4-TETRAMETHLYBENZENE; 1,2,3,4-TRITRAMETHYLBENZENE; AKOS009031131; CS-W006416; DS-7452; HY-W006416; s10933; SY261146; DB-018721; FT-0606203; 488T233; A871875; Q27118087; 1,2,3,4-Tetramethylbenzene 100 microg/mL in Methanol
CAS 488-23-3
PubChem CID 10263
ChEMBL ID CHEMBL1797278
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 134.22 ALogp: 4.0
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.432 MDCK Permeability: 0.00002550
Pgp-inhibitor: 0.002 Pgp-substrate: 0.142
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.944
30% Bioavailability (F30%): 0.975

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.834 Plasma Protein Binding (PPB): 91.86%
Volume Distribution (VD): 1.302 Fu: 8.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.885 CYP1A2-substrate: 0.943
CYP2C19-inhibitor: 0.563 CYP2C19-substrate: 0.918
CYP2C9-inhibitor: 0.313 CYP2C9-substrate: 0.81
CYP2D6-inhibitor: 0.499 CYP2D6-substrate: 0.934
CYP3A4-inhibitor: 0.232 CYP3A4-substrate: 0.509

ADMET: Excretion

Clearance (CL): 11.758 Half-life (T1/2): 0.372

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.165 AMES Toxicity: 0.23
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.459
Skin Sensitization: 0.339 Carcinogencity: 0.721
Eye Corrosion: 0.987 Eye Irritation: 0.997
Respiratory Toxicity: 0.024
*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.