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Name |
2-Eicosanol
|
Molecular Formula | C20H42O | |
IUPAC Name* |
icosan-2-ol
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|
SMILES |
CCCCCCCCCCCCCCCCCCC(C)O
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|
InChI |
InChI=1S/C20H42O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21/h20-21H,3-19H2,1-2H3
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|
InChIKey |
RHEVFAMQJMWLFS-UHFFFAOYSA-N
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|
Synonyms |
2-Eicosanol; 4340-76-5; icosan-2-ol; 2-Icosanol; 2-Icosanol #; 1-Methyl-1-nonadecanol; SCHEMBL1999166; DTXSID20963007
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|
CAS | 4340-76-5 | |
PubChem CID | 65142 | |
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: | 298.5 | ALogp: | 9.4 |
HBD: | 1 | HBA: | 1 |
Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
Heavy Atoms: | 21 | QED Weighted: | 0.288 |
Caco-2 Permeability: | -4.839 | MDCK Permeability: | 0.00001150 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.026 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.461 |
30% Bioavailability (F30%): | 0.996 |
Blood-Brain-Barrier Penetration (BBB): | 0.07 | Plasma Protein Binding (PPB): | 98.03% |
Volume Distribution (VD): | 2.399 | Fu: | 1.64% |
CYP1A2-inhibitor: | 0.159 | CYP1A2-substrate: | 0.181 |
CYP2C19-inhibitor: | 0.26 | CYP2C19-substrate: | 0.061 |
CYP2C9-inhibitor: | 0.084 | CYP2C9-substrate: | 0.968 |
CYP2D6-inhibitor: | 0.114 | CYP2D6-substrate: | 0.055 |
CYP3A4-inhibitor: | 0.174 | CYP3A4-substrate: | 0.034 |
Clearance (CL): | 4.832 | Half-life (T1/2): | 0.08 |
hERG Blockers: | 0.252 | Human Hepatotoxicity (H-HT): | 0.009 |
Drug-inuced Liver Injury (DILI): | 0.088 | AMES Toxicity: | 0.007 |
Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.953 | Carcinogencity: | 0.029 |
Eye Corrosion: | 0.982 | Eye Irritation: | 0.924 |
Respiratory Toxicity: | 0.521 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001124 | 0.846 | D00AOJ | 0.671 | ||||
ENC000284 | 0.797 | D07ILQ | 0.579 | ||||
ENC000428 | 0.797 | D00FGR | 0.534 | ||||
ENC000527 | 0.769 | D0Z5SM | 0.500 | ||||
ENC000429 | 0.769 | D0O1PH | 0.432 | ||||
ENC000521 | 0.769 | D05ATI | 0.427 | ||||
ENC000285 | 0.761 | D00STJ | 0.415 | ||||
ENC000745 | 0.761 | D0T9TJ | 0.398 | ||||
ENC000488 | 0.754 | D0P1RL | 0.394 | ||||
ENC000486 | 0.750 | D00MLW | 0.333 |