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Name |
1,8-Dimethoxynaphthalene
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Molecular Formula | C12H12O2 | |
IUPAC Name* |
1,8-dimethoxynaphthalene
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SMILES |
COC1=CC=CC2=C1C(=CC=C2)OC
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InChI |
InChI=1S/C12H12O2/c1-13-10-7-3-5-9-6-4-8-11(14-2)12(9)10/h3-8H,1-2H3
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InChIKey |
QRPDMEIIZPOYED-UHFFFAOYSA-N
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Synonyms |
1,8-dimethoxynaphthalene; 10075-66-8; Naphthalene, 1,8-dimethoxy-; MFCD00226962; 1,8-Dimethoxy-Naphthalene; Naphthalene,1,8-dimethoxy-; SCHEMBL443530; DTXSID00398459; ZINC392751; AKOS006271912; DS-4463; SY270809; DB-058485; CS-0439695; FT-0704563; F15627
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CAS | 10075-66-8 | |
PubChem CID | 3998082 | |
ChEMBL ID | NA |
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: | 188.22 | ALogp: | 3.1 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 18.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.716 |
Caco-2 Permeability: | -4.536 | MDCK Permeability: | 0.00002570 |
Pgp-inhibitor: | 0.026 | Pgp-substrate: | 0.083 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.018 |
30% Bioavailability (F30%): | 0.076 |
Blood-Brain-Barrier Penetration (BBB): | 0.627 | Plasma Protein Binding (PPB): | 92.89% |
Volume Distribution (VD): | 1.099 | Fu: | 4.15% |
CYP1A2-inhibitor: | 0.99 | CYP1A2-substrate: | 0.961 |
CYP2C19-inhibitor: | 0.944 | CYP2C19-substrate: | 0.804 |
CYP2C9-inhibitor: | 0.572 | CYP2C9-substrate: | 0.906 |
CYP2D6-inhibitor: | 0.601 | CYP2D6-substrate: | 0.931 |
CYP3A4-inhibitor: | 0.691 | CYP3A4-substrate: | 0.498 |
Clearance (CL): | 10.29 | Half-life (T1/2): | 0.701 |
hERG Blockers: | 0.171 | Human Hepatotoxicity (H-HT): | 0.054 |
Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.663 |
Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.026 |
Skin Sensitization: | 0.891 | Carcinogencity: | 0.876 |
Eye Corrosion: | 0.453 | Eye Irritation: | 0.99 |
Respiratory Toxicity: | 0.315 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002077 | 0.674 | D08CCE | 0.370 | ||||
ENC004820 | 0.552 | D0E6OC | 0.354 | ||||
ENC000168 | 0.522 | D04JEE | 0.343 | ||||
ENC002352 | 0.520 | D01SAT | 0.337 | ||||
ENC002351 | 0.500 | D0Q9ON | 0.329 | ||||
ENC004659 | 0.491 | D0D0YM | 0.318 | ||||
ENC000683 | 0.451 | D04DKH | 0.316 | ||||
ENC001962 | 0.443 | D01AXB | 0.308 | ||||
ENC002897 | 0.433 | D0NJ3V | 0.306 | ||||
ENC001367 | 0.426 | D0H5LK | 0.305 |