![]() |
Name |
1-Methylnaphthalene
|
Molecular Formula | C11H10 | |
IUPAC Name* |
1-methylnaphthalene
|
|
SMILES |
CC1=CC=CC2=CC=CC=C12
|
|
InChI |
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
|
|
InChIKey |
QPUYECUOLPXSFR-UHFFFAOYSA-N
|
|
Synonyms |
1-METHYLNAPHTHALENE; 90-12-0; METHYLNAPHTHALENE; alpha-Methylnaphthalene; 1321-94-4; Naphthalene, 1-methyl-; Naphthalene, methyl-; 1-methyl-naphthalene; alpha-methyl naphthalenes; Methyl naphthalene; 1-Methylnapththalene; FEMA No. 3193; .alpha.-Methylnaphthalene; 1-Methyl naphthalene; Methyl-1-naphthalene; CHEMBL383808; CHEBI:50717; E7SK1Y1311; NSC-3574; DSSTox_CID_877; DSSTox_RID_75841; DSSTox_GSID_20877; FEMA Number 3193; Naphthalene, alpha-methyl-; 1-Methylnaphthalene, analytical standard; CAS-90-12-0; CCRIS 6151; HSDB 5268; NSC 3574; EINECS 201-966-8; UNII-E7SK1Y1311; AI3-15378; methyl-naphthalene; 1-methylnaphtalene; MFCD00004034; MECHINAFU H; METHYNAPH H; naphthalene, 1-methyl; alpha-methyl-naphthalene; bmse000531; EC 201-966-8; 1-Methylnaphthalene, 95%; 1-Methylnaphthalene, 96%; MLS001050152; BIDD:ER0662; 1-Methylnaphthalene, >=95%; WLN: L66J B1; DTXSID9020877; FEMA 3193; NSC3574; 1-METHYLNAPHTHALENE [FHFI]; 1-METHYLNAPHTHALENE [HSDB]; AMY38999; ZINC1666852; Tox21_201768; Tox21_300339; BDBM50159279; STL283953; AKOS000120012; ZINC111457659; NCGC00091700-01; NCGC00091700-02; NCGC00091700-03; NCGC00254488-01; NCGC00259317-01; SMR001216533; DB-049234; DB-078596; FT-0608090; FT-0639430; FT-0658103; M0371; EN300-19783; 1-Methylnaphthalene 10 microg/mL in Cyclohexane; 1-Methylnaphthalene 10 microg/mL in Acetonitrile; A806392; A843450; Q161656; J-505002; Z104475342; 1-Methylnaphthalene, TraceCERT(R), certified reference material
|
|
CAS | 1321-94-4 | |
PubChem CID | 7002 | |
ChEMBL ID | CHEMBL383808 |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 142.2 | ALogp: | 3.9 |
HBD: | 0 | HBA: | 0 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 11 | QED Weighted: | 0.522 |
Caco-2 Permeability: | -4.345 | MDCK Permeability: | 0.00002160 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.028 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.945 |
30% Bioavailability (F30%): | 0.653 |
Blood-Brain-Barrier Penetration (BBB): | 0.7 | Plasma Protein Binding (PPB): | 95.83% |
Volume Distribution (VD): | 1.174 | Fu: | 4.20% |
CYP1A2-inhibitor: | 0.985 | CYP1A2-substrate: | 0.848 |
CYP2C19-inhibitor: | 0.856 | CYP2C19-substrate: | 0.487 |
CYP2C9-inhibitor: | 0.429 | CYP2C9-substrate: | 0.752 |
CYP2D6-inhibitor: | 0.298 | CYP2D6-substrate: | 0.904 |
CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.294 |
Clearance (CL): | 9.868 | Half-life (T1/2): | 0.306 |
hERG Blockers: | 0.059 | Human Hepatotoxicity (H-HT): | 0.033 |
Drug-inuced Liver Injury (DILI): | 0.457 | AMES Toxicity: | 0.648 |
Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.129 |
Skin Sensitization: | 0.86 | Carcinogencity: | 0.828 |
Eye Corrosion: | 0.901 | Eye Irritation: | 0.997 |
Respiratory Toxicity: | 0.211 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000169 | ![]() |
0.561 | D0O6IZ | ![]() |
0.481 | ||
ENC000047 | ![]() |
0.512 | D04JEE | ![]() |
0.458 | ||
ENC000675 | ![]() |
0.488 | D05FTJ | ![]() |
0.414 | ||
ENC000714 | ![]() |
0.457 | D02WCI | ![]() |
0.412 | ||
ENC000321 | ![]() |
0.442 | D01AYJ | ![]() |
0.403 | ||
ENC001388 | ![]() |
0.436 | D01AXB | ![]() |
0.403 | ||
ENC000025 | ![]() |
0.422 | D00HPK | ![]() |
0.386 | ||
ENC000179 | ![]() |
0.421 | D0H5LK | ![]() |
0.375 | ||
ENC000028 | ![]() |
0.421 | D0B4DC | ![]() |
0.370 | ||
ENC000036 | ![]() |
0.420 | D0K1XK | ![]() |
0.367 |