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Name |
2′,3′-dihydropyrenocine A
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Molecular Formula | C11H14O4 | |
IUPAC Name* |
5-butanoyl-4-methoxy-6-methylpyran-2-one
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|
SMILES |
CCCC(=O)c1c(OC)cc(=O)oc1C
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|
InChI |
InChI=1S/C11H14O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h6H,4-5H2,1-3H3
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InChIKey |
YPMMHAXYNGIZPB-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: | 210.23 | ALogp: | 1.9 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 56.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.717 |
Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002400 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.011 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.592 |
Blood-Brain-Barrier Penetration (BBB): | 0.816 | Plasma Protein Binding (PPB): | 78.00% |
Volume Distribution (VD): | 0.956 | Fu: | 35.95% |
CYP1A2-inhibitor: | 0.861 | CYP1A2-substrate: | 0.94 |
CYP2C19-inhibitor: | 0.441 | CYP2C19-substrate: | 0.615 |
CYP2C9-inhibitor: | 0.107 | CYP2C9-substrate: | 0.746 |
CYP2D6-inhibitor: | 0.036 | CYP2D6-substrate: | 0.783 |
CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.307 |
Clearance (CL): | 10.276 | Half-life (T1/2): | 0.651 |
hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.199 |
Drug-inuced Liver Injury (DILI): | 0.611 | AMES Toxicity: | 0.07 |
Rat Oral Acute Toxicity: | 0.563 | Maximum Recommended Daily Dose: | 0.046 |
Skin Sensitization: | 0.15 | Carcinogencity: | 0.186 |
Eye Corrosion: | 0.129 | Eye Irritation: | 0.89 |
Respiratory Toxicity: | 0.714 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC006029 | 0.635 | D08VYV | 0.270 | ||||
ENC005956 | 0.635 | D0WY9N | 0.255 | ||||
ENC001776 | 0.600 | D02LCR | 0.253 | ||||
ENC003263 | 0.600 | D0S0AF | 0.247 | ||||
ENC005955 | 0.600 | D0I5HV | 0.247 | ||||
ENC005634 | 0.596 | D03ELL | 0.241 | ||||
ENC003262 | 0.560 | D05CKR | 0.239 | ||||
ENC002568 | 0.491 | D02XJY | 0.236 | ||||
ENC005957 | 0.472 | D0HD9K | 0.235 | ||||
ENC004525 | 0.468 | D0U5CE | 0.232 |