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Name |
8-Octadecanone
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Molecular Formula | C18H36O | |
IUPAC Name* |
octadecan-8-one
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SMILES |
CCCCCCCCCCC(=O)CCCCCCC
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|
InChI |
InChI=1S/C18H36O/c1-3-5-7-9-10-11-13-15-17-18(19)16-14-12-8-6-4-2/h3-17H2,1-2H3
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|
InChIKey |
IAIYDMODPGGWBM-UHFFFAOYSA-N
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Synonyms |
8-Octadecanone; 79246-41-6; octadecan-8-one; SCHEMBL632582; DTXSID80337927; ZINC103652967; 2-PHENYL-ACETIMIDICACIDETHYLESTER; FT-0730288
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|
CAS | 79246-41-6 | |
PubChem CID | 545574 | |
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: | 268.5 | ALogp: | 7.6 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 15 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
Heavy Atoms: | 19 | QED Weighted: | 0.313 |
Caco-2 Permeability: | -4.77 | MDCK Permeability: | 0.00000946 |
Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.995 |
30% Bioavailability (F30%): | 0.999 |
Blood-Brain-Barrier Penetration (BBB): | 0.278 | Plasma Protein Binding (PPB): | 98.46% |
Volume Distribution (VD): | 1.602 | Fu: | 1.26% |
CYP1A2-inhibitor: | 0.246 | CYP1A2-substrate: | 0.207 |
CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.064 |
CYP2C9-inhibitor: | 0.147 | CYP2C9-substrate: | 0.949 |
CYP2D6-inhibitor: | 0.058 | CYP2D6-substrate: | 0.109 |
CYP3A4-inhibitor: | 0.276 | CYP3A4-substrate: | 0.05 |
Clearance (CL): | 5.57 | Half-life (T1/2): | 0.42 |
hERG Blockers: | 0.206 | Human Hepatotoxicity (H-HT): | 0.037 |
Drug-inuced Liver Injury (DILI): | 0.072 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.022 |
Skin Sensitization: | 0.867 | Carcinogencity: | 0.041 |
Eye Corrosion: | 0.926 | Eye Irritation: | 0.947 |
Respiratory Toxicity: | 0.931 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001202 | 1.000 | D07ILQ | 0.606 | ||||
ENC001327 | 0.738 | D0Z5SM | 0.521 | ||||
ENC000423 | 0.732 | D0O1PH | 0.519 | ||||
ENC000379 | 0.724 | D05ATI | 0.485 | ||||
ENC000427 | 0.717 | D00MLW | 0.468 | ||||
ENC000422 | 0.709 | D00AOJ | 0.458 | ||||
ENC000421 | 0.685 | D00FGR | 0.449 | ||||
ENC000400 | 0.683 | D0T9TJ | 0.434 | ||||
ENC000419 | 0.682 | D03ZJE | 0.378 | ||||
ENC000642 | 0.678 | D0XN8C | 0.378 |