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Name |
2,6-Dimethylnaphthalene
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Molecular Formula | C12H12 | |
IUPAC Name* |
2,6-dimethylnaphthalene
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SMILES |
CC1=CC2=C(C=C1)C=C(C=C2)C
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InChI |
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
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InChIKey |
YGYNBBAUIYTWBF-UHFFFAOYSA-N
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Synonyms |
2,6-DIMETHYLNAPHTHALENE; 581-42-0; Naphthalene, 2,6-dimethyl-; 2,6-DMN; 2,6-Dimethyl-naphthalene; 76U29QW3FM; CHEMBL194983; CHEBI:34251; C14330; MFCD00004120; NSC-36852; UNII-76U29QW3FM; EINECS 209-464-0; NSC 36852; Naphthalene,dimethyl-; Boronicacid, B-butyl-; Naphthalene, 2,6-(or 2,7)-dimethyl-; 2.6-dimethylnaphthalene; 2,6-dimethyl-naphtalene; AI3-01876; DSSTox_CID_9187; DSSTox_RID_78701; DSSTox_GSID_29187; BIDD:ER0559; 2,6-Dimethylnaphthalene, 99%; DTXSID0029187; AMY38494; NSC36852; ZINC1669605; Tox21_200260; BDBM50159257; STL507993; AKOS015842594; CS-W017996; NCGC00248581-01; NCGC00248581-02; NCGC00257814-01; 96789-56-9; CAS-581-42-0; J45.113D; LS-14057; DB-047460; A8250; D0751; FT-0625147; J-017269; Q-102015; Q2250787; F0001-1516; Dimethylnaphthalene (technical) 10 microg/mL in Cyclohexane
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CAS | 581-42-0 | |
PubChem CID | 11387 | |
ChEMBL ID | CHEMBL194983 |
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: | 156.22 | ALogp: | 4.3 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 12 | QED Weighted: | 0.536 |
Caco-2 Permeability: | -4.43 | MDCK Permeability: | 0.00001710 |
Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.017 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.498 |
30% Bioavailability (F30%): | 0.858 |
Blood-Brain-Barrier Penetration (BBB): | 0.827 | Plasma Protein Binding (PPB): | 96.38% |
Volume Distribution (VD): | 0.874 | Fu: | 3.69% |
CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.917 |
CYP2C19-inhibitor: | 0.683 | CYP2C19-substrate: | 0.559 |
CYP2C9-inhibitor: | 0.421 | CYP2C9-substrate: | 0.751 |
CYP2D6-inhibitor: | 0.594 | CYP2D6-substrate: | 0.92 |
CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.466 |
Clearance (CL): | 10.436 | Half-life (T1/2): | 0.328 |
hERG Blockers: | 0.08 | Human Hepatotoxicity (H-HT): | 0.121 |
Drug-inuced Liver Injury (DILI): | 0.598 | AMES Toxicity: | 0.541 |
Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.667 |
Skin Sensitization: | 0.724 | Carcinogencity: | 0.807 |
Eye Corrosion: | 0.832 | Eye Irritation: | 0.994 |
Respiratory Toxicity: | 0.036 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000169 | 0.571 | D0DJ1B | 0.421 | ||||
ENC000233 | 0.474 | D05CKR | 0.414 | ||||
ENC000239 | 0.436 | D02NTO | 0.347 | ||||
ENC000180 | 0.381 | D08GSF | 0.333 | ||||
ENC000221 | 0.372 | D0Y7PG | 0.313 | ||||
ENC000086 | 0.366 | D06GIP | 0.313 | ||||
ENC001367 | 0.365 | D09BHB | 0.303 | ||||
ENC000498 | 0.356 | D03WEX | 0.301 | ||||
ENC000199 | 0.356 | D02WCI | 0.298 | ||||
ENC000552 | 0.356 | D0J6WW | 0.292 |