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Name |
Musaolide F
|
Molecular Formula | C8H10O4 | |
IUPAC Name* |
3-acetyl-4-(methoxymethyl)-2H-furan-5-one
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|
SMILES |
COCC1=C(C(C)=O)COC1=O
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|
InChI |
InChI=1S/C8H10O4/c1-5(9)6-4-12-8(10)7(6)3-11-2/h3-4H2,1-2H3
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|
InChIKey |
UZQHCJJDRDTCGW-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: | 170.16 | ALogp: | 0.1 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
Heavy Atoms: | 12 | QED Weighted: | 0.578 |
Caco-2 Permeability: | -4.678 | MDCK Permeability: | 0.00001040 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.017 |
30% Bioavailability (F30%): | 0.27 |
Blood-Brain-Barrier Penetration (BBB): | 0.608 | Plasma Protein Binding (PPB): | 70.05% |
Volume Distribution (VD): | 0.862 | Fu: | 59.87% |
CYP1A2-inhibitor: | 0.28 | CYP1A2-substrate: | 0.58 |
CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.06 |
CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.194 |
CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.314 |
CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.198 |
Clearance (CL): | 8.682 | Half-life (T1/2): | 0.894 |
hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.186 |
Drug-inuced Liver Injury (DILI): | 0.527 | AMES Toxicity: | 0.252 |
Rat Oral Acute Toxicity: | 0.932 | Maximum Recommended Daily Dose: | 0.023 |
Skin Sensitization: | 0.41 | Carcinogencity: | 0.95 |
Eye Corrosion: | 0.03 | Eye Irritation: | 0.148 |
Respiratory Toxicity: | 0.867 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004512 | 0.431 | D04FBR | 0.202 | ||||
ENC004513 | 0.407 | D0W6CA | 0.185 | ||||
ENC003654 | 0.400 | D02DPU | 0.185 | ||||
ENC004509 | 0.400 | D0Q4XQ | 0.184 | ||||
ENC003204 | 0.346 | D0ZK8H | 0.182 | ||||
ENC005499 | 0.341 | D07UXP | 0.181 | ||||
ENC003726 | 0.333 | D0AN7B | 0.176 | ||||
ENC003607 | 0.314 | D05CKR | 0.176 | ||||
ENC004568 | 0.306 | D09JBP | 0.176 | ||||
ENC005910 | 0.288 | D01ZEC | 0.175 |