NPs Basic Information
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Name |
Palmitoleic Acid
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| Molecular Formula | C16H30O2 | |
| IUPAC Name* |
(Z)-hexadec-9-enoic acid
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| SMILES |
CCCCCC/C=C\CCCCCCCC(=O)O
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| InChI |
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
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| InChIKey |
SECPZKHBENQXJG-FPLPWBNLSA-N
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| Synonyms |
palmitoleic acid; 373-49-9; (Z)-Hexadec-9-enoic acid; cis-9-Hexadecenoic acid; 9-cis-Hexadecenoic acid; (Z)-9-hexadecenoic acid; zoomaric acid; Zoomeric acid; cis-Palmitoleic acid; Oleopalmitic acid; cis-9-palmitoleic acid; (9Z)-hexadec-9-enoic acid; (9Z)-Hexadecenoic acid; palmitoleate; Palmitolinoleic acid; 9Z-hexadecenoic acid; 9Z-palmitoleic acid; Hexadecenoate; Oleopalmitate; Zoomerate; cis-Palmitoleate; 9-Hexadecenoate; 9-cis-hexadecenoate; cis-delta-9-Hexadecenoic acid; cis-Delta(9)-hexadecenoic acid; (Z)-9-hexadecenoate; (Z)-Palmitoleic acid; 9-Hexadecenoic acid, (9Z)-; 16:1Delta9; cis-9-hexadecenoate; cis-delta-9-Hexadecenoate; (Z)-Hexadec-9-enoicacid; 9-Hexadecenoic acid, (Z)-; (Z)-hexadec-9-enoate; 209B6YPZ4I; CHEMBL453509; CHEBI:28716; C16:1n-7; FA 16:1; cis-.delta.9-Hexadecenoic acid; UNII-209B6YPZ4I; palmitoleic-acid; Physetoleic acid; NSC277452; NSC-277452; cis-Palmitoleicacid; EINECS 206-765-9; MFCD00004437; NSC 277452; AI3-36443; (Z)-9-hexadecenic acid; bmse000926; DSSTox_CID_21197; DSSTox_RID_79644; Hexadecenoate (n-C16:1); DSSTox_GSID_41197; SCHEMBL33310; GTPL5547; DTXSID0041197; PALMITOLEIC ACID [WHO-DD]; ZINC8221009; Tox21_300950; BDBM50269531; LMFA01030056; Palmitoleic acid, analytical standard; AKOS015843187; CS-W012589; DB04257; FS-6301; HY-W011873; NCGC00248225-01; NCGC00248225-03; NCGC00254852-01; AC-33786; CAS-373-49-9; FA(16:1(9Z)); H0072; Palmitoleic acid, >=98.5% (GC), liquid; S3341; C08362; Q412366; 16:1(N-7); ED9A824A-5CB7-476E-884E-4216DD38386E; PALMITOLEIC ACID (CONSTITUENT OF SPIRULINA) [DSC]; PALMITOLEIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
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| CAS | 373-49-9 | |
| PubChem CID | 445638 | |
| ChEMBL ID | CHEMBL453509 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 254.41 | ALogp: | 6.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.344 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.008 | MDCK Permeability: | 0.00003800 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.997 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 98.32% |
| Volume Distribution (VD): | 0.543 | Fu: | 0.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.255 | CYP1A2-substrate: | 0.269 |
| CYP2C19-inhibitor: | 0.11 | CYP2C19-substrate: | 0.185 |
| CYP2C9-inhibitor: | 0.271 | CYP2C9-substrate: | 0.988 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.293 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.029 |
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ADMET: Excretion
| Clearance (CL): | 2.631 | Half-life (T1/2): | 0.84 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.017 | AMES Toxicity: | 0.017 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.12 |
| Eye Corrosion: | 0.937 | Eye Irritation: | 0.97 |
| Respiratory Toxicity: | 0.758 |
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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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