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Allitol
- Family: Plantae - Rubiaceae
- Kingdom: Plantae
- Class: Polyol
| Canonical Smiles | OC[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O |
|---|---|
| InChI | InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ |
| InChIKey | FBPFZTCFMRRESA-FBXFSONDSA-N |
| Formula | C6H14O6 |
| HBA | 6 |
| HBD | 6 |
| MW | 182.17 |
| Rotatable Bonds | 5 |
| TPSA | 121.38 |
| LogP | -3.59 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 182.08 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Canthium multiflorum | Rubiaceae | Plantae | 271244 |
Showing of synonyms
Allitol
488-44-8
Allodulcitol
(2R,3R,4S,5S)-hexane-1,2,3,4,5,6-hexol
Allodulcit
ALLIT
B3F996O6JU
UNII-B3F996O6JU
DTXSID60197607
DTXCID80120098
D-allitol
Dulcitol
Melampyrit
NSC 1944
L-Allitol
MFCD11519461
Allitol, >=98%
SCHEMBL15545455
CHEBI:181263
FBPFZTCFMRRESA-FBXFSONDSA-N
HY-N2840
S9347
AKOS006323056
CCG-266440
MA06613
DB-253727
A1982
CS-0023414
D88490
Q27467495
X9X
Pubchem:
120700
Cas:
488-44-8
Zinc:
ZINC000017836367
Chebi:
181263
Nmrshiftdb2:
70128803
Comptox:
DTXSID60197607
Pdb Ligand:
X9X
CPRiL:
113253
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.12
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.63
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.1
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.4
- Plasma Protein Binding
- 36.83
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.52
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 2.84
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.43
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -3.78
- Rat (Acute)
- 1.25
- Rat (Chronic Oral)
- 3.07
- Fathead Minnow
- 0.53
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 426.49
- Hydration Free Energy
- -23.68
- Log(D) at pH=7.4
- -3.01
- Log(P)
- -2.85
- Log S
- -0.17
- Log(Vapor Pressure)
- -13.5
- Melting Point
- 151.33
- pKa Acid
- 8.86
- pKa Basic
- 4.68
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.9110 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8918 |
| Xylose isomerase | P24300 | XYLA_STRRU | Streptomyces rubiginosus | 3 | 0.8896 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8729 |
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8576 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8495 |
| Xylose isomerase | P12070 | XYLA_ARTS7 | Arthrobacter sp | 4 | 0.8252 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 3 | 0.8201 |
| Ascorbate-specific PTS system EIIC component | P39301 | ULAA_ECOLI | Escherichia coli | 3 | 0.8132 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8080 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8029 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.7916 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7760 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7756 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7716 |
| Tachylectin-2 | Q27084 | TAL2_TACTR | Tachypleus tridentatus | 4 | 0.7715 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.7677 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7652 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.7521 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7483 |
| Lactose operon repressor | P03023 | LACI_ECOLI | Escherichia coli | 3 | 0.7457 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7418 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7366 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7355 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7354 |
| Glycogenin-1 | P46976 | GLYG_HUMAN | Homo sapiens | 3 | 0.7301 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7253 |
| Matrix metalloproteinase-9 | P14780 | MMP9_HUMAN | Homo sapiens | 4 | 0.7143 |