NPs Basic Information
|
Name |
D-Glycero-D-galactoheptose
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| Molecular Formula | C7H14O7 | |
| IUPAC Name* |
(2R,3S,4S,5R,6S)-2,3,4,5,6,7-hexahydroxyheptanal
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|
| SMILES |
C([C@@H]([C@H]([C@@H]([C@@H]([C@H](C=O)O)O)O)O)O)O
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| InChI |
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h1,3-7,9-14H,2H2/t3-,4-,5+,6+,7+/m0/s1
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| InChIKey |
YPZMPEPLWKRVLD-PAMBMQIZSA-N
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| Synonyms |
D-Mannoheptose; (2R,3S,4S,5R,6S)-2,3,4,5,6,7-Hexahydroxyheptanal; 5328-64-3; d-Glycero-d-galacto-heptose; 7634-39-1; D-Manno-heptose,(2x)-; D-Glycero-D-galactoheptose; SCHEMBL297397
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| CAS | NA | |
| PubChem CID | 87088840 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 210.18 | ALogp: | -3.6 |
| HBD: | 6 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 138.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.241 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.369 | MDCK Permeability: | 0.00266213 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.851 |
| Human Intestinal Absorption (HIA): | 0.217 | 20% Bioavailability (F20%): | 0.626 |
| 30% Bioavailability (F30%): | 0.957 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.416 | Plasma Protein Binding (PPB): | 11.60% |
| Volume Distribution (VD): | 0.493 | Fu: | 79.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.024 |
| CYP2C19-inhibitor: | 0.007 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.07 |
| CYP2D6-inhibitor: | 0 | CYP2D6-substrate: | 0.087 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 1.389 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.072 | Human Hepatotoxicity (H-HT): | 0.077 |
| Drug-inuced Liver Injury (DILI): | 0.591 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.028 |
| Respiratory Toxicity: | 0.04 |
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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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