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Name |
2-Hydroxyphenylacetic acid
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Molecular Formula | C8H8O3 | |
IUPAC Name* |
2-(2-hydroxyphenyl)acetic acid
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SMILES |
C1=CC=C(C(=C1)CC(=O)O)O
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InChI |
InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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InChIKey |
CCVYRRGZDBSHFU-UHFFFAOYSA-N
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Synonyms |
2-Hydroxyphenylacetic acid; 614-75-5; 2-(2-hydroxyphenyl)acetic acid; (2-Hydroxyphenyl)acetic acid; 2-Hydroxybenzeneacetic acid; Benzeneacetic acid, 2-hydroxy-; O-HYDROXYPHENYLACETIC ACID; Acetic acid, (o-hydroxyphenyl)-; 2-Hydroxyphenylacetate; (o-Hydroxyphenyl)acetic acid; ortho-Hydroxyphenylacetic acid; 2-HPAA; o-Hydroxy phenylacetic acid; MFCD00004323; UK3R9Q59AV; CHEMBL240714; CHEBI:28478; NSC-62000; (2-HYDROXYPHENYL)-ACETIC ACID; 2-Hydroxyphenylaceticacid; (o-Hydroxyphenyl)acetate; UNII-UK3R9Q59AV; 2-hydroxy phenylacetic acid; OHP; EINECS 210-393-2; NSC 62000; 2-Hydroxybenzeneacetate; (o-hydroxyphenyl)-Acetate; bmse000715; 2'-hydroxyphenylacetic acid; 2-hydroxy-phenylacetic acid; 2-Hydroxyphenyl acetic acid; 2-hydroxy-benzeneacetic acid; SCHEMBL72309; 2-(Hydroxyphenyl)acetic acid; (o-hydroxyphenyl)-Acetic acid; Acetic acid, 2-hydroxyphenyl-; (2-hydroxy-phenyl)-acetic acid; DTXSID1060633; BDBM16426; ZINC164777; ACT10796; NSC62000; HYDROXYPHENYLACETIC ACID, O-; s6154; STL301502; AKOS004909470; AC-2695; CS-W016306; FS-2587; HY-W015590; BP-13099; DB-013545; AM20060692; FT-0612632; H0340; EN300-50865; A26509; C05852; H-7080; 2-hydroxy-benzeneaceticaci;2-hydroxyphenylacetate; 2-Hydroxyphenylacetic acid, ReagentPlus(R), 99%; 614H755; Q27103728; 7C10F5F6-7BF6-48EE-85EE-22D3FA4D62B1; Z608061328; 2-Hydroxyphenylacetic acid, Vetec(TM) reagent grade, 98%
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CAS | 614-75-5 | |
PubChem CID | 11970 | |
ChEMBL ID | CHEMBL240714 |
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: | 152.15 | ALogp: | 0.9 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 11 | QED Weighted: | 0.674 |
Caco-2 Permeability: | -5.112 | MDCK Permeability: | 0.00003620 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.028 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.232 | Plasma Protein Binding (PPB): | 62.79% |
Volume Distribution (VD): | 0.243 | Fu: | 24.45% |
CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.082 |
CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.065 |
CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.898 |
CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.298 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.106 |
Clearance (CL): | 12.708 | Half-life (T1/2): | 0.927 |
hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.182 |
Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.225 |
Rat Oral Acute Toxicity: | 0.531 | Maximum Recommended Daily Dose: | 0.005 |
Skin Sensitization: | 0.654 | Carcinogencity: | 0.236 |
Eye Corrosion: | 0.951 | Eye Irritation: | 0.984 |
Respiratory Toxicity: | 0.141 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001333 | 0.667 | D07HBX | 0.583 | ||||
ENC000754 | 0.568 | D0F5ZM | 0.412 | ||||
ENC005498 | 0.568 | D0TG1H | 0.407 | ||||
ENC000054 | 0.526 | D0Y7EM | 0.382 | ||||
ENC000043 | 0.523 | D0R1CR | 0.370 | ||||
ENC001547 | 0.500 | D0N3UL | 0.367 | ||||
ENC000108 | 0.500 | D05EJG | 0.358 | ||||
ENC000021 | 0.486 | D01ZJK | 0.356 | ||||
ENC000006 | 0.463 | D0A5CM | 0.355 | ||||
ENC000104 | 0.463 | D0GY5Z | 0.354 |