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Name |
4,6-Dimethylcyclohex-3-ene-1-carboxylic acid
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Molecular Formula | C9H14O2 | |
IUPAC Name* |
4,6-dimethylcyclohex-3-ene-1-carboxylic acid
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SMILES |
CC1CC(=CCC1C(=O)O)C
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InChI |
InChI=1S/C9H14O2/c1-6-3-4-8(9(10)11)7(2)5-6/h3,7-8H,4-5H2,1-2H3,(H,10,11)
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InChIKey |
DNMIFTCCOZVSBU-UHFFFAOYSA-N
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Synonyms |
4,6-dimethylcyclohex-3-ene-1-carboxylic acid; 16695-88-8; 3-Cyclohexene-1-carboxylic acid, 4,6-dimethyl- (8CI,9CI); SCHEMBL938457; DTXSID80340436; 2,4-dimethylcyclohex-1-ene-5-carboxylic acid
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CAS | 16695-88-8 | |
PubChem CID | 564675 | |
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: | 154.21 | ALogp: | 1.6 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 37.3 | Aromatic Rings: | 1 |
Heavy Atoms: | 11 | QED Weighted: | 0.589 |
Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00008030 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.015 |
30% Bioavailability (F30%): | 0.121 |
Blood-Brain-Barrier Penetration (BBB): | 0.935 | Plasma Protein Binding (PPB): | 83.19% |
Volume Distribution (VD): | 0.501 | Fu: | 14.23% |
CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.206 |
CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.543 |
CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.929 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.184 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.074 |
Clearance (CL): | 10.495 | Half-life (T1/2): | 0.847 |
hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.289 |
Drug-inuced Liver Injury (DILI): | 0.394 | AMES Toxicity: | 0.004 |
Rat Oral Acute Toxicity: | 0.108 | Maximum Recommended Daily Dose: | 0.025 |
Skin Sensitization: | 0.578 | Carcinogencity: | 0.837 |
Eye Corrosion: | 0.792 | Eye Irritation: | 0.959 |
Respiratory Toxicity: | 0.087 |
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