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Name |
(S)-dihydro-5-[(S)-hydroxyphenyl-methyl]-2(3H)-furanone
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Molecular Formula | C11H12O3 | |
IUPAC Name* |
5-[hydroxy(phenyl)methyl]oxolan-2-one
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SMILES |
O=C1CCC(C(O)c2ccccc2)O1
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InChI |
InChI=1S/C11H12O3/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-5,9,11,13H,6-7H2/t9-,11-/m0/s1
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InChIKey |
XSLNGWVCABGHBH-ONGXEEELSA-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 | |
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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: | 192.21 | ALogp: | 1.4 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.728 |
Caco-2 Permeability: | -4.588 | MDCK Permeability: | 0.00003140 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.072 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.684 |
Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 54.01% |
Volume Distribution (VD): | 0.805 | Fu: | 38.46% |
CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.086 |
CYP2C19-inhibitor: | 0.055 | CYP2C19-substrate: | 0.376 |
CYP2C9-inhibitor: | 0.017 | CYP2C9-substrate: | 0.28 |
CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.419 |
CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.34 |
Clearance (CL): | 8.461 | Half-life (T1/2): | 0.775 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.176 |
Drug-inuced Liver Injury (DILI): | 0.276 | AMES Toxicity: | 0.062 |
Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.035 |
Skin Sensitization: | 0.253 | Carcinogencity: | 0.33 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.094 |
Respiratory Toxicity: | 0.033 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003112 | 1.000 | D00HHS | 0.377 | ||||
ENC000173 | 0.417 | D0LG8E | 0.377 | ||||
ENC001960 | 0.400 | D0D5GG | 0.351 | ||||
ENC004862 | 0.400 | D02PPN | 0.348 | ||||
ENC001934 | 0.400 | D02QCD | 0.343 | ||||
ENC000191 | 0.383 | D0E9WL | 0.342 | ||||
ENC001033 | 0.382 | D05VQI | 0.338 | ||||
ENC004861 | 0.379 | D0O5SZ | 0.333 | ||||
ENC006142 | 0.370 | D06BYV | 0.317 | ||||
ENC002076 | 0.364 | D0RD5W | 0.316 |