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Name |
1,2,3,4-Tetramethylbenzene
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Molecular Formula | C10H14 | |
IUPAC Name* |
1,2,3,4-tetramethylbenzene
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SMILES |
CC1=C(C(=C(C=C1)C)C)C
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InChI |
InChI=1S/C10H14/c1-7-5-6-8(2)10(4)9(7)3/h5-6H,1-4H3
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InChIKey |
UOHMMEJUHBCKEE-UHFFFAOYSA-N
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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
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CAS | 488-23-3 | |
PubChem CID | 10263 | |
ChEMBL ID | CHEMBL1797278 |
Chemical Classification: |
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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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.834 | Plasma Protein Binding (PPB): | 91.86% |
Volume Distribution (VD): | 1.302 | Fu: | 8.15% |
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 |
Clearance (CL): | 11.758 | Half-life (T1/2): | 0.372 |
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 |