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Name |
2-(Hydroxymethyl)-3-propylphenol
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Molecular Formula | C10H14O2 | |
IUPAC Name* |
2-(hydroxymethyl)-3-propylphenol
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SMILES |
CCCC1=C(C(=CC=C1)O)CO
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InChI |
InChI=1S/C10H14O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h3,5-6,11-12H,2,4,7H2,1H3
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InChIKey |
KUPMENMVAREIMT-UHFFFAOYSA-N
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Synonyms |
2-(hydroxymethyl)-3-propylphenol
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CAS | NA | |
PubChem CID | 86089837 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 166.22 | ALogp: | 2.6 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 12 | QED Weighted: | 0.724 |
Caco-2 Permeability: | -4.319 | MDCK Permeability: | 0.00002340 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.695 |
30% Bioavailability (F30%): | 0.934 |
Blood-Brain-Barrier Penetration (BBB): | 0.569 | Plasma Protein Binding (PPB): | 62.51% |
Volume Distribution (VD): | 1.877 | Fu: | 26.15% |
CYP1A2-inhibitor: | 0.859 | CYP1A2-substrate: | 0.88 |
CYP2C19-inhibitor: | 0.204 | CYP2C19-substrate: | 0.298 |
CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.748 |
CYP2D6-inhibitor: | 0.604 | CYP2D6-substrate: | 0.88 |
CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.253 |
Clearance (CL): | 11.861 | Half-life (T1/2): | 0.947 |
hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.022 |
Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.634 |
Rat Oral Acute Toxicity: | 0.726 | Maximum Recommended Daily Dose: | 0.009 |
Skin Sensitization: | 0.816 | Carcinogencity: | 0.103 |
Eye Corrosion: | 0.058 | Eye Irritation: | 0.981 |
Respiratory Toxicity: | 0.087 |
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