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Name |
2,6-Di-tert-butyl-P-benzoquinone
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Molecular Formula | C14H20O2 | |
IUPAC Name* |
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione
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SMILES |
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C
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InChI |
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3
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InChIKey |
RDQSIADLBQFVMY-UHFFFAOYSA-N
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Synonyms |
719-22-2; 2,6-Di-tert-butyl-P-benzoquinone; 2,6-Di-tert-butyl-1,4-benzoquinone; 2,6-Di-tert-butylcyclohexa-2,5-diene-1,4-dione; 2,6-Di-tert-butylbenzoquinone; 2,6-Di-tert-butylquinone; 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-; 2,6-DI-T-BUTYL-P-BENZOQUINONE; 2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione; p-Benzoquinone, 2,6-di-tert-butyl-; 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; 2,6-Di-t-butyl-1,4-benzoquinone; NSC 14448; 2,6-di(tert-butyl)benzo-1,4-quinone; DBQ; 4C9D8L0Y0T; 2,6-bis-tert-Butylbenzoquinone; CHEBI:89187; 2,6-di-tert-Butyl-para-benzoquinone; NSC-14448; 2,6-di-tert-butylbenzo-1,4-quinone; 2,6-bis-(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; Benzoquinone, 2,6-di-(1,1-dimethylethyl); p-Benzoquinone, 2,6-bis-(1,1-dimethylethyl); CCRIS 7070; HSDB 2775; EINECS 211-946-0; UNII-4C9D8L0Y0T; AI3-61049; 2,6-Ditert-butylbenzo-1,4-quinone; Di-t-butyl benzoquinone; Maybridge1_002204; CBMicro_047944; DSSTox_CID_1493; 3,5-di-tert-butylquinone; 2, 6-Di-tert-butylquinone; DSSTox_RID_76185; DSSTox_GSID_21493; SCHEMBL853674; 2,6-ditert.butyl-benzoquinone; 2,6-Di-tert-butyl-p-quinone; CHEMBL3185121; DTXSID7021493; HMS547M04; p-Benzoquinone,6-di-tert-butyl-; 2,5-Cyclohexadien-1,4-dione, 2,6-bis(1,1-dimethylethyl)-; ZINC132915; ACT02911; AMY39482; NSC14448; 2, 6-Di-tert-butyl-p-benzoquinone; Tox21_200521; BTB 09891; CCG-49871; MFCD00001601; 2,6-di(tertiarybutyl)-p-benzoquinone; 2,6-di-tertiary-butyl-p-benzoquinone; 2,6-ditert-butyl-[1,4]benzoquinone; 3,5-di-tertiary-butyl-p-benzoquinone; AKOS015841128; 2,6-di(tertiary-butyl)-p-benzoquinone; CS-W013138; 2,6-Di-tert-butyl-[1,4]benzoquinone; 2,6-Di-tert.-butyl-1,4-benzoquinone; 2,6-Ditert-butylbenzo-1,4-quinone #; NCGC00248670-01; NCGC00258075-01; 3,5-DI-TERT-BUTYL-P-BENZOQUINONE; AS-18524; CAS-719-22-2; BIM-0047946.P001; DB-020256; 2,4-dione, 2,6-bis(1,1-dimethylethyl)-; 2,6-bis(1,1-dimethylethyl)-p-benzoquinone; 2,6-Di-tert-butyl-1,4-benzoquinone, 98%; D2256; FT-0610728; 2,6-DI-T-BUTYL-P-BENZOQUINONE [HSDB]; D90022; 2,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; 719D222; A837359; J-507389; SR-01000639296-1; 2,6-Ditert-butylbenzo-1,4-quinone (ACD/Name 4.0); Q27161373; 2,6-Bis-(1,1-Dimethylethyl)-2,5-cycloxehadien-1,4-dione; 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione; BIS(1,1-DIMETHYLETHYL)-2,6-CYCLOHEXADIENE-1,4-DIONE, 2,6-
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CAS | 719-22-2 | |
PubChem CID | 12867 | |
ChEMBL ID | CHEMBL3185121 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 220.31 | ALogp: | 3.4 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 34.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.581 |
Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00001820 |
Pgp-inhibitor: | 0.995 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.288 |
30% Bioavailability (F30%): | 0.031 |
Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 94.16% |
Volume Distribution (VD): | 2.323 | Fu: | 6.67% |
CYP1A2-inhibitor: | 0.931 | CYP1A2-substrate: | 0.933 |
CYP2C19-inhibitor: | 0.891 | CYP2C19-substrate: | 0.756 |
CYP2C9-inhibitor: | 0.83 | CYP2C9-substrate: | 0.463 |
CYP2D6-inhibitor: | 0.901 | CYP2D6-substrate: | 0.204 |
CYP3A4-inhibitor: | 0.236 | CYP3A4-substrate: | 0.529 |
Clearance (CL): | 3.287 | Half-life (T1/2): | 0.685 |
hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.295 |
Drug-inuced Liver Injury (DILI): | 0.147 | AMES Toxicity: | 0.087 |
Rat Oral Acute Toxicity: | 0.725 | Maximum Recommended Daily Dose: | 0.73 |
Skin Sensitization: | 0.919 | Carcinogencity: | 0.86 |
Eye Corrosion: | 0.957 | Eye Irritation: | 0.971 |
Respiratory Toxicity: | 0.944 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000811 | 0.694 | D0W7WC | 0.269 | ||||
ENC000513 | 0.667 | D01JFT | 0.250 | ||||
ENC000730 | 0.667 | D0Y4DY | 0.219 | ||||
ENC001233 | 0.533 | D06YPU | 0.215 | ||||
ENC001383 | 0.481 | D00NJL | 0.209 | ||||
ENC000708 | 0.383 | D03GET | 0.206 | ||||
ENC000610 | 0.379 | D0H2DQ | 0.206 | ||||
ENC000725 | 0.379 | D09EBS | 0.197 | ||||
ENC000079 | 0.379 | D0ML1F | 0.189 | ||||
ENC000346 | 0.379 | D0X4ZR | 0.188 |