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Name |
2-(N-vinylacetamide)-4-hydroxymethyl-3-ene-butyrolactone
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Molecular Formula | C8H9NO4 | |
IUPAC Name* |
N-[[2-hydroxy-5-(hydroxymethyl)furan-3-yl]methylidene]acetamide
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SMILES |
CC(=O)N=CC1=C(OC(=C1)CO)O
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InChI |
InChI=1S/C8H9NO4/c1-5(11)9-3-6-2-7(4-10)13-8(6)12/h2-3,10,12H,4H2,1H3
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InChIKey |
ZLNZZZDPBDQATD-UHFFFAOYSA-N
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Synonyms |
2-(N-vinylacetamide)-4-hydroxymethyl-3-ene-butyrolactone
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CAS | NA | |
PubChem CID | 139590450 | |
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 | |
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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: | 183.16 | ALogp: | -0.4 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 83.0 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.665 |
Caco-2 Permeability: | -4.769 | MDCK Permeability: | 0.00000755 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.044 |
Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.041 |
30% Bioavailability (F30%): | 0.959 |
Blood-Brain-Barrier Penetration (BBB): | 0.156 | Plasma Protein Binding (PPB): | 47.08% |
Volume Distribution (VD): | 0.636 | Fu: | 72.59% |
CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.339 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.104 |
CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.229 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.23 |
CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.164 |
Clearance (CL): | 5.32 | Half-life (T1/2): | 0.929 |
hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.645 |
Drug-inuced Liver Injury (DILI): | 0.862 | AMES Toxicity: | 0.545 |
Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.025 |
Skin Sensitization: | 0.168 | Carcinogencity: | 0.94 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
Respiratory Toxicity: | 0.058 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002334 | 0.319 | D0BA6T | 0.213 | ||||
ENC000101 | 0.319 | D0U0OT | 0.210 | ||||
ENC000748 | 0.319 | D01WJL | 0.208 | ||||
ENC004401 | 0.295 | D0C4YC | 0.208 | ||||
ENC005612 | 0.293 | D0V9EN | 0.207 | ||||
ENC001951 | 0.288 | D0P7JZ | 0.203 | ||||
ENC005905 | 0.286 | D08HVR | 0.200 | ||||
ENC001019 | 0.277 | D07MUN | 0.193 | ||||
ENC006095 | 0.275 | D0Y6KO | 0.191 | ||||
ENC003971 | 0.271 | D0E9CD | 0.182 |