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Name |
Pyrrole-2-carboxylic acid
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Molecular Formula | C5H5NO2 | |
IUPAC Name* |
1H-pyrrole-2-carboxylic acid
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SMILES |
C1=CNC(=C1)C(=O)O
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InChI |
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)
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InChIKey |
WRHZVMBBRYBTKZ-UHFFFAOYSA-N
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Synonyms |
PYRROLE-2-CARBOXYLIC ACID; 634-97-9; 1H-Pyrrole-2-carboxylic acid; Minaline; 2-Pyrrolecarboxylic acid; Minalin; Pyrrole-2-carboxylicacid; Pyrrole-2-carboxylate; 1H-Pyrrolecarboxylic acid; MFCD00005219; 2NNB85QQT9; CHEMBL509027; CHEBI:36751; NSC-48130; PYC; Mialine; 2-Minaline; EINECS 211-221-9; NSC 48130; Pyrrole 2-carboxylate; Pyrrol-2-carboxylic acid; Pyrrole 2-carboxylic acid; 1H-pyrrole-carboxylic acid; UNII-2NNB85QQT9; SCHEMBL28298; SCHEMBL14725915; DTXSID50212813; Pyrrole-2-carboxylic acid, 99%; ZINC158648; ACT01693; BCP29322; NSC48130; STR04784; BDBM50260723; s5832; STL164370; 1H-Pyrrole-2-carboxylic acid (9CI); AKOS001132829; AC-6174; CS-W001963; DB02543; FG-0411; HY-W001963; PB47384; SY014890; Minaline pound>>Pyrrole-2-carboxylicacid; DB-011234; A8742; AM20100569; BB 0269481; FT-0632694; P1270; Pyrrole-2-carboxylic acid, Streptomyces sp.; EN300-13984; C05942; 634P979; AC-907/25014066; W-104908; Q27104383; Z94599900; 1H-pyrrole-2-carboxylic acid;Pyrrole-2-carboxylic acid; F8880-6911; 98C22043-F536-4DC6-8C61-12A0C5E6A5D6
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CAS | 634-97-9 | |
PubChem CID | 12473 | |
ChEMBL ID | CHEMBL509027 |
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: | 111.1 | ALogp: | 0.8 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 53.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 8 | QED Weighted: | 0.57 |
Caco-2 Permeability: | -5.012 | MDCK Permeability: | 0.00000711 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
30% Bioavailability (F30%): | 0.541 |
Blood-Brain-Barrier Penetration (BBB): | 0.893 | Plasma Protein Binding (PPB): | 14.73% |
Volume Distribution (VD): | 0.25 | Fu: | 76.90% |
CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.098 |
CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.05 |
CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.406 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.141 |
CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.045 |
Clearance (CL): | 5.809 | Half-life (T1/2): | 0.92 |
hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.241 |
Drug-inuced Liver Injury (DILI): | 0.715 | AMES Toxicity: | 0.015 |
Rat Oral Acute Toxicity: | 0.941 | Maximum Recommended Daily Dose: | 0.008 |
Skin Sensitization: | 0.152 | Carcinogencity: | 0.054 |
Eye Corrosion: | 0.122 | Eye Irritation: | 0.994 |
Respiratory Toxicity: | 0.936 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005078 | 0.463 | D06NVJ | 0.343 | ||||
ENC005079 | 0.404 | D07HBX | 0.324 | ||||
ENC000440 | 0.393 | D0F5ZM | 0.280 | ||||
ENC005083 | 0.388 | D0C4YC | 0.275 | ||||
ENC000162 | 0.375 | D01WJL | 0.275 | ||||
ENC005084 | 0.358 | D0GY5Z | 0.267 | ||||
ENC000013 | 0.343 | D01ZJK | 0.262 | ||||
ENC000056 | 0.343 | D0N3UL | 0.255 | ||||
ENC005757 | 0.333 | D05EJG | 0.255 | ||||
ENC000118 | 0.313 | D0R1CR | 0.250 |