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Name |
Methyl (Z)-oct-4-enoate
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Molecular Formula | C9H16O2 | |
IUPAC Name* |
methyl (Z)-oct-4-enoate
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SMILES |
CCC/C=C\CCC(=O)OC
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InChI |
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
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InChIKey |
SSPBQLGVUAXSMH-WAYWQWQTSA-N
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Synonyms |
Methyl (Z)-oct-4-enoate; 21063-71-8; Methyl cis-4-octenoate; 4-Octenoic acid, methyl ester, (Z)-; Methyl (Z)-4-octenoate; cis-4-Octenoic acid, methyl ester; Methyl 4-octenoate, (Z)-; 4-Octenoic acid, methyl ester, (4Z)-; FEMA No. 3367; A9OC5106PK; (Z)-Methyl 4-octenoate; Methyl (4Z)-4-octenoate; EINECS 244-188-4; UNII-A9OC5106PK; SCHEMBL18339165; DTXSID20885159; (Z)-4-Octenoic acid methyl ester; ZINC33838470; METHYL CIS-4-OCTENOATE [FHFI]; Q27273814
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CAS | 21063-71-8 | |
PubChem CID | 5352774 | |
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: | 156.22 | ALogp: | 2.4 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
Heavy Atoms: | 11 | QED Weighted: | 0.451 |
Caco-2 Permeability: | -4.529 | MDCK Permeability: | 0.00007000 |
Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.023 |
Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.829 |
30% Bioavailability (F30%): | 0.994 |
Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 60.29% |
Volume Distribution (VD): | 0.743 | Fu: | 36.43% |
CYP1A2-inhibitor: | 0.86 | CYP1A2-substrate: | 0.848 |
CYP2C19-inhibitor: | 0.378 | CYP2C19-substrate: | 0.854 |
CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.842 |
CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.746 |
CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.228 |
Clearance (CL): | 8.929 | Half-life (T1/2): | 0.909 |
hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.069 |
Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.093 |
Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.063 |
Skin Sensitization: | 0.818 | Carcinogencity: | 0.688 |
Eye Corrosion: | 0.911 | Eye Irritation: | 0.877 |
Respiratory Toxicity: | 0.167 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005381 | ![]() |
0.522 | D0OL6O | ![]() |
0.333 | ||
ENC000235 | ![]() |
0.500 | D0UE9X | ![]() |
0.279 | ||
ENC001645 | ![]() |
0.473 | D0O1TC | ![]() |
0.257 | ||
ENC001659 | ![]() |
0.469 | D03ZFG | ![]() |
0.254 | ||
ENC001696 | ![]() |
0.465 | D09ANG | ![]() |
0.253 | ||
ENC001435 | ![]() |
0.448 | D0O1PH | ![]() |
0.247 | ||
ENC000253 | ![]() |
0.429 | D0Y3KG | ![]() |
0.244 | ||
ENC001698 | ![]() |
0.425 | D0G2MW | ![]() |
0.238 | ||
ENC001657 | ![]() |
0.406 | D0ZI4H | ![]() |
0.225 | ||
ENC001680 | ![]() |
0.406 | D03XTC | ![]() |
0.222 |