NPs Basic Information
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Name |
2-Monoolein
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| Molecular Formula | C21H40O4 | |
| IUPAC Name* |
1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate
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|
| SMILES |
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
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| InChI |
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
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| InChIKey |
UPWGQKDVAURUGE-KTKRTIGZSA-N
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| Synonyms |
2-Monoolein; 2-Oleoylglycerol; 3443-84-3; 2-Monooleoylglycerol; 2-oleoyl glycerol; 2-oleoyl-glycerol; 2-Glyceryl monooleate; 1,3-dihydroxypropan-2-yl oleate; Glyceryl 2-oleate; Glycerol 2-monooleate; sn-2-monoolein; .beta.-Monoolein; UNII-9A2389K694; 1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate; 1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate; 2-mono-C18:1; MG(0:0/18:1(9Z)/0:0); CHEBI:73990; 2-(9Z-octadecenoyl)-sn-glycerol; 9A2389K694; Olein, 2-mono-; 2-OG; 2-oleyl glycerol ether; 2-Oleoyl glycerol ether; 2-oleoylglycerol (2OG); DSSTox_CID_7875; 2-Oleoyl Glycerol-[d5]; .beta.-Glyceryl monooloeate; DSSTox_RID_78598; DSSTox_GSID_27875; SCHEMBL16172; 2-(9Z)-octadecenoylglycerol; 2-Oleoylmonoglycerol (2-OG); 2-(9Z-octadecenoyl)-glycerol; GTPL5112; 1,3-dihydroxypropan-2-yloleate; CHEMBL3182200; DTXSID8058661; 2-Oleoyl Glycerol (80per cent); 2-(9Z-octadecenoyl)-rac-glycerol; BDBM197165; 2-Oleoylglycerol, >=94% (TLC); Tox21_303545; 9-Octadecenoic acid (Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester; LMGL01010024; ZINC32840817; MAG(0:0/18:1n9); MAG(0:0/18:1w9); CS-W011837; HY-W011121; MG(0:0/18:1n9); MG(0:0/18:1w9); NCGC00257408-01; AS-77989; CAS-25496-72-4; Q2813830; 2-Hydroxy-1-(hydroxymethyl)ethyl (9Z)-9-octadecenoate; 9-OCTADECENOIC ACID (9Z)-, 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL ESTER; 2OG; YOG
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|
| CAS | 3443-84-3 | |
| PubChem CID | 5319879 | |
| ChEMBL ID | CHEMBL3182200 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 356.5 | ALogp: | 6.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 25 | QED Weighted: | 0.199 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.911 | MDCK Permeability: | 0.00005750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 96.48% |
| Volume Distribution (VD): | 0.832 | Fu: | 1.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.201 | CYP1A2-substrate: | 0.208 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.544 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.055 |
| CYP3A4-inhibitor: | 0.536 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 6.543 | Half-life (T1/2): | 0.934 |
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ADMET: Toxicity
| hERG Blockers: | 0.126 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.027 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.107 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.297 |
| Respiratory Toxicity: | 0.119 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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