NPs Basic Information
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Name |
Galactitol
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| Molecular Formula | C6H14O6 | |
| IUPAC Name* |
(2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol
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| SMILES |
C([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O
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| InChI |
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-
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| InChIKey |
FBPFZTCFMRRESA-GUCUJZIJSA-N
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| Synonyms |
dulcitol; galactitol; 608-66-2; dulcite; D-Galactitol; Euonymit; dulcose; Melampyrin; Melampyrit; D-Dulcitol; (2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol; (2R,3S,4R,5S)-hexane-1,2,3,4,5,6-hexol; Melampyrite; Melampyrum; meso-galactitol; L-galactitol; CHEBI:16813; NSC 1944; 113ZQ1Y7DD; DSSTox_CID_26051; DSSTox_RID_81307; DSSTox_GSID_46051; MFCD00064288; CAS-608-66-2; WURCS=2.0/1,1,0/[h2112h]/1/; UNII-113ZQ1Y7DD; galacto-Hexitol; NSC-1944; Dulcitol, puriss.; NCGC00159410-03; NCGC00159410-04; EINECS 210-165-2; Ambap5938; Dulcitol, >=99%; GALACTITOL [MI]; AI3-19423; Epitope ID:114704; GALACTITOL [USP-RS]; SCHEMBL25162; CHEMBL1773904; DTXSID1046051; HY-Y0418; Tox21_111643; Tox21_111644; s3864; ZINC18006959; AKOS008145350; Tox21_111643_1; Tox21_111644_1; CCG-266441; DS-6321; NCGC00164353-05; NCGC00166072-02; AC-34851; Dulcitol, Vetec(TM) reagent grade, 98%; CS-0015135; CS-0356545; G0005; EN300-66855; C01697; Q420367; LACTITOL MONOHYDRATE IMPURITY D [EP IMPURITY]; rel-(2R,3S,4R,5S)-Hexane-1,2,3,4,5,6-hexaol; Z1065647778; 118FFB2B-9CDF-4CF4-9706-6865B46BA004; Galactitol, European Pharmacopoeia (EP) Reference Standard; Galactitol, United States Pharmacopeia (USP) Reference Standard; Galactitol, Pharmaceutical Secondary Standard; Certified Reference Material; 2234851-14-8
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| CAS | 608-66-2 | |
| PubChem CID | 11850 | |
| ChEMBL ID | CHEMBL1773904 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 182.17 | ALogp: | -3.1 |
| HBD: | 6 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 121.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 12 | QED Weighted: | 0.264 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.302 | MDCK Permeability: | 0.00124415 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.45 |
| Human Intestinal Absorption (HIA): | 0.776 | 20% Bioavailability (F20%): | 0.265 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.267 | Plasma Protein Binding (PPB): | 12.30% |
| Volume Distribution (VD): | 0.362 | Fu: | 79.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.027 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0 | CYP2C9-substrate: | 0.101 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.009 |
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ADMET: Excretion
| Clearance (CL): | 1.49 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.112 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.052 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.001 |
| Skin Sensitization: | 0.097 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.532 |
| Respiratory Toxicity: | 0.017 |
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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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