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Name |
albifipyrrol C
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Molecular Formula | C12H17NO4 | |
IUPAC Name* |
methyl4-[3-acetyl-4-(hydroxymethyl)pyrrol-1-yl]butanoate
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SMILES |
COC(=O)CCCn1cc(CO)c(C(C)=O)c1
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InChI |
InChI=1S/C12H17NO4/c1-9(15)11-7-13(6-10(11)8-14)5-3-4-12(16)17-2/h6-7,14H,3-5,8H2,1-2H3
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InChIKey |
IFOQHBUSUKKXEQ-UHFFFAOYSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 239.27 | ALogp: | 1.1 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 68.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 17 | QED Weighted: | 0.604 |
Caco-2 Permeability: | -4.423 | MDCK Permeability: | 0.00002100 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.064 |
Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.252 |
Blood-Brain-Barrier Penetration (BBB): | 0.546 | Plasma Protein Binding (PPB): | 17.28% |
Volume Distribution (VD): | 1.409 | Fu: | 78.61% |
CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.59 |
CYP2C19-inhibitor: | 0.56 | CYP2C19-substrate: | 0.088 |
CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.255 |
CYP2D6-inhibitor: | 0.49 | CYP2D6-substrate: | 0.14 |
CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.376 |
Clearance (CL): | 6.404 | Half-life (T1/2): | 0.949 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.215 |
Drug-inuced Liver Injury (DILI): | 0.891 | AMES Toxicity: | 0.186 |
Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.102 |
Skin Sensitization: | 0.175 | Carcinogencity: | 0.633 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.041 |
Respiratory Toxicity: | 0.024 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004481 | ![]() |
0.448 | D0OL6O | ![]() |
0.309 | ||
ENC001036 | ![]() |
0.415 | D0HD9K | ![]() |
0.261 | ||
ENC004482 | ![]() |
0.389 | D0NU2H | ![]() |
0.254 | ||
ENC006075 | ![]() |
0.369 | D03XTC | ![]() |
0.253 | ||
ENC004671 | ![]() |
0.355 | D0T5OX | ![]() |
0.235 | ||
ENC000516 | ![]() |
0.355 | D0GY5Z | ![]() |
0.227 | ||
ENC005278 | ![]() |
0.352 | D0AY7K | ![]() |
0.227 | ||
ENC000235 | ![]() |
0.346 | D0ZI4H | ![]() |
0.225 | ||
ENC001253 | ![]() |
0.339 | D0VT8P | ![]() |
0.222 | ||
ENC003372 | ![]() |
0.333 | D05PHH | ![]() |
0.222 |