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Name |
1,1,3-Triethoxypropane
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Molecular Formula | C9H20O3 | |
IUPAC Name* |
1,1,3-triethoxypropane
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SMILES |
CCOCCC(OCC)OCC
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InChI |
InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
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InChIKey |
LGICWIVABSMSDK-UHFFFAOYSA-N
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Synonyms |
1,1,3-Triethoxypropane; 7789-92-6; 3-Ethoxypropionaldehyde diethyl acetal; Propane, 1,1,3-triethoxy-; 1,3,3-Triethoxypropane; 3-Ethoxypropanal diethyl acetal; 3-Ethoxypropionaldehydediethylacetal; PROPANE, 1,3,3-TRIETHOXY-; Propionaldehyde, 3-ethoxy-, diethyl acetal; .beta.-Ethoxypropionaldehyde diethyl acetal; 1QW8J6VXAM; 1,1,3-triethoxy-propane; NSC-71868; EINECS 232-193-4; UNII-1QW8J6VXAM; NSC 71868; BRN 1098506; beta-Ethoxypropionaldehyde diethyl acetal; AI3-06431; 1,3-Triethoxypropane; Propane,3,3-triethoxy-; SCHEMBL1701153; WLN: 2OYO2&2O2; AMY2529; DTXSID40228509; NSC71868; ZINC1697297; 3-ethoxypropanaldehyde diethyl acetal; MFCD00009241; AKOS009156707; 3-Ethoxypro pionaldehyde diethyl acetal; AS-77291; DB-056268; 3-Ethoxypropionaldehyde diethyl acetal, 95%; FT-0606011; 3-Ethoxypropionaldehyde diethyl acetal, >=95%; D95701; A839282; Q27252769
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CAS | 7789-92-6 | |
PubChem CID | 24624 | |
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: | 176.25 | ALogp: | 1.4 |
HBD: | 0 | HBA: | 3 |
Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 27.7 | Aromatic Rings: | 0 |
Heavy Atoms: | 12 | QED Weighted: | 0.42 |
Caco-2 Permeability: | -4.065 | MDCK Permeability: | 0.00004570 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.001 | 20% Bioavailability (F20%): | 0.018 |
30% Bioavailability (F30%): | 0.007 |
Blood-Brain-Barrier Penetration (BBB): | 0.444 | Plasma Protein Binding (PPB): | 22.19% |
Volume Distribution (VD): | 1.241 | Fu: | 60.05% |
CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.8 |
CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.85 |
CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.071 |
CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.122 |
CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.226 |
Clearance (CL): | 11.189 | Half-life (T1/2): | 0.644 |
hERG Blockers: | 0.101 | Human Hepatotoxicity (H-HT): | 0.027 |
Drug-inuced Liver Injury (DILI): | 0.022 | AMES Toxicity: | 0.148 |
Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.011 |
Skin Sensitization: | 0.283 | Carcinogencity: | 0.444 |
Eye Corrosion: | 0.044 | Eye Irritation: | 0.911 |
Respiratory Toxicity: | 0.008 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000547 | 0.583 | D0U8AT | 0.217 | ||||
ENC000776 | 0.375 | D0Y3KG | 0.204 | ||||
ENC000506 | 0.267 | D0K3LW | 0.203 | ||||
ENC003057 | 0.262 | D0S1ZB | 0.203 | ||||
ENC000643 | 0.256 | D0K3ZR | 0.183 | ||||
ENC000778 | 0.255 | D0Q7ZG | 0.182 | ||||
ENC003080 | 0.253 | D0N6CR | 0.182 | ||||
ENC000718 | 0.250 | D03LGY | 0.178 | ||||
ENC000580 | 0.250 | D0H2SY | 0.175 | ||||
ENC000554 | 0.250 | D06QDR | 0.175 |