NPs Basic Information
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Name |
L-Saccharopine
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| Molecular Formula | C11H20N2O6 | |
| IUPAC Name* |
(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
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| SMILES |
C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N
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| InChI |
InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
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| InChIKey |
ZDGJAHTZVHVLOT-YUMQZZPRSA-N
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| Synonyms |
L-Saccharopine; saccharopine; 997-68-2; accharopin; epsilon-N-(L-glutar-2-yl)-L-lysine; Saccharopin; N6-(L-1,3-dicarboxypropyl)-L-lysine; WBQ73O8W32; N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID; N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid; N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid; ((S)-5-amino-5-carboxypentyl)-L-glutamic acid; L-Glutamic acid, N-[(5S)-5-amino-5-carboxypentyl]-; N-((5S)-5-AMINO-5-CARBOXYPENTYL)-L-GLUTAMIC ACID; UNII-WBQ73O8W32; L-GLUTAMIC ACID, N-((5S)-5-AMINO-5-CARBOXYPENTYL)-; (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid; (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid; L-Saccharopin; SACCHAROPINE, L-; N-(5-amino-5-carboxypentyl)-L-glutamic acid; L-SACCHAROPINE [MI]; SCHEMBL187831; L-Glutamic acid, N-(5-amino-5-carboxypentyl)-, (S)-; CHEBI:16927; DTXSID80862507; ZINC1532666; CS-W021047; DB04207; HY-W040307; N(6)-(L-1,3-dicarboxypropyl)-L-lysine; N-(5-amino-5-carboxypentyl)-glutamic acid; L-N-(5-amino-5-carboxypentyl)-Glutamic acid; .EPSILON.-N-(L-GLUTAR-2-YL)-L-LYSINE; C00449; (S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; A937066; Q3132238; 2-[(5-Amino-5-carboxy-pentyl)amino]pentanedioic acid; (S)-2-((S)-5-amino-5-carboxypentylamino)pentanedioic acid; BE230516-20C4-4441-BF27-4117776E281D
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| CAS | 997-68-2 | |
| PubChem CID | 160556 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 276.29 | ALogp: | -5.5 |
| HBD: | 5 | HBA: | 8 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 150.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.329 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.331 | MDCK Permeability: | 0.00123791 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.035 |
| Human Intestinal Absorption (HIA): | 0.931 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 13.83% |
| Volume Distribution (VD): | 0.659 | Fu: | 81.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.001 | CYP1A2-substrate: | 0.01 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.033 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.001 |
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ADMET: Excretion
| Clearance (CL): | 3.27 | Half-life (T1/2): | 0.607 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.037 |
| Drug-inuced Liver Injury (DILI): | 0.01 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.08 |
| Respiratory Toxicity: | 0.083 |
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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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