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Name |
3-Methylbenzaldehyde
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Molecular Formula | C8H8O | |
IUPAC Name* |
3-methylbenzaldehyde
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SMILES |
CC1=CC(=CC=C1)C=O
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InChI |
InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
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InChIKey |
OVWYEQOVUDKZNU-UHFFFAOYSA-N
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Synonyms |
3-Methylbenzaldehyde; M-TOLUALDEHYDE; 620-23-5; Benzaldehyde, 3-methyl-; 3-tolualdehyde; m-Methylbenzaldehyde; 3-Tolylaldehyde; m-Tolyl aldehyde; m-Toluylaldehyde; 3-methyl benzaldehyde; 3-methyl-benzaldehyde; M-Tolualdehyde, stabilized; MFCD00003374; OWH6650C4Y; NSC-1244; NSC-89859; 3-Methyl-Benzaldehyd; NSC 1244; EINECS 210-632-0; NSC 89859; UNII-OWH6650C4Y; m-tolylaldehyde; metatolualdehyde; AI3-02278; HSDB 7691; m-toluic aldehyde; m-Tolualdehyde, b; meta-tolyl aldehyde; m-methyl benzaldehyde; meta-methylbenzaldehyde; M-FORMYLTOLUENE; m-Tolualdehyde, 97%; TOLUALDEHYDE,M-; META TOLUALDEHYDE; TOLUALDEHYDE, M-; bmse000552; NCIOpen2_001577; 3-CH3C6H4CHO; SCHEMBL65797; 3-Methylbenzaldehyde, stab. with 0.1% hydroquinone; CHEMBL4475423; DTXSID6060717; BDBM85649; CHEBI:28476; NSC1244; ZINC896722; 3-METHYLPHENYLCARBOXALDEHYDE; m-Tolualdehyde, analytical standard; 3-METHYLBENZALDEHYDE [HSDB]; NSC89859; FEMA NO. 3068, M-; AC8308; STL194066; AKOS000119450; AC-2438; AS-14544; HY-78086; SY001146; CS-0007820; FT-0629011; T0258; EN300-20440; C07209; A833543; J-512886; Q26828654; F2190-0581; Z104478208; 3-methylbenzaldehyde;3-Methylbenzaldehyde, stab. with 0.1% hydroquinone
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CAS | 620-23-5 | |
PubChem CID | 12105 | |
ChEMBL ID | CHEMBL4475423 |
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: | 120.15 | ALogp: | 2.0 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 9 | QED Weighted: | 0.52 |
Caco-2 Permeability: | -4.316 | MDCK Permeability: | 0.00002610 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.018 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 81.58% |
Volume Distribution (VD): | 0.999 | Fu: | 16.95% |
CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.636 |
CYP2C19-inhibitor: | 0.426 | CYP2C19-substrate: | 0.57 |
CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.586 |
CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.624 |
CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.255 |
Clearance (CL): | 5.903 | Half-life (T1/2): | 0.727 |
hERG Blockers: | 0.052 | Human Hepatotoxicity (H-HT): | 0.028 |
Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.034 |
Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.052 |
Skin Sensitization: | 0.287 | Carcinogencity: | 0.047 |
Eye Corrosion: | 0.989 | Eye Irritation: | 0.996 |
Respiratory Toxicity: | 0.973 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000239 | 0.516 | D0E9CD | 0.410 | ||||
ENC000413 | 0.471 | D06GIP | 0.286 | ||||
ENC000012 | 0.455 | D01ZJK | 0.273 | ||||
ENC000370 | 0.447 | D0S5LH | 0.267 | ||||
ENC000649 | 0.444 | D04EYC | 0.267 | ||||
ENC000552 | 0.444 | D0O6IU | 0.261 | ||||
ENC000368 | 0.444 | D04YMH | 0.250 | ||||
ENC000068 | 0.410 | D02WCI | 0.250 | ||||
ENC001334 | 0.405 | D0T3NY | 0.245 | ||||
ENC000005 | 0.389 | D03GET | 0.245 |