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Meso-erythritol
- Family: Plantae - Tiliaceae
- Kingdom: Plantae
- Class: Polyol
| Canonical Smiles | OC[C@H]([C@H](CO)O)O |
|---|---|
| InChI | InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ |
| InChIKey | UNXHWFMMPAWVPI-ZXZARUISSA-N |
| Formula | C4H10O4 |
| HBA | 4 |
| HBD | 4 |
| MW | 122.12 |
| Rotatable Bonds | 3 |
| TPSA | 80.92 |
| LogP | -2.31 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 122.06 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Glyphaea brevis | Tiliaceae | Plantae | 93769 |
Showing of synonyms
Meso-erythritol
ERYTHRITOL
149-32-6
Phycitol
Erythrit
Mesoerythritol
Phycite
L-Erythritol
(2R,3S)-butane-1,2,3,4-tetrol
Antierythrite
Erythro-tetritol
Butanetetrol
Erythroglucin
Paycite
C*Eridex
Tetrahydroxybutane
CHEBI:17113
NIK 242
Cargill Zerose 16957
Erythritol, meso-
UNII-RA96B954X6
CCRIS 7901
1,2,3,4-Butanetetrol, (R*,S*)-
DTXSID6043919
HSDB 7968
RA96B954X6
NSC 8099
NSC-8099
EINECS 205-737-3
ZEROSE TM 16957
INS NO.968
DTXCID4023919
FEMA NO. 4819
INS-968
F 8015
1,2,3,4-Butanetetrol, (theta,S)-
E-968
ERYTHRITOL (MART.)
ERYTHRITOL [MART.]
BUTANE-1,2,3,4-TETROL, (2R,3S)-
ERYTHRITOL (USP-RS)
ERYTHRITOL [USP-RS]
BUTANE 1,2,3,4-TETROL (MESO-ERYTHRITOL)
ERYTHRITOL (EP IMPURITY)
ERYTHRITOL [EP IMPURITY]
ERYTHRITOL (EP MONOGRAPH)
ERYTHRITOL [EP MONOGRAPH]
(2R,3S)-rel-1,2,3,4-Butanetetrol
205-737-3
Erythrite
Erythrol
1,2,3,4-Butanetetrol, (2R,3S)-rel-
(2R,3S)-rel-Butane-1,2,3,4-tetraol
1,2,3,4-Butanetetrol
I-Erythritol
Erythritol [NF]
MFCD00004710
(2S,3R)-butane-1,2,3,4-tetrol
Meso-1,2,3,4-Tetrahydroxybutane
10030-58-7
NSC8099
Erythritol (NF)
Erythrol (VAN)
Rel-(2R,3S)-butane-1,2,3,4-tetraol
Lichen sugar
C4H10O4
MRY
SMR000112220
Meso-Eythritol
L-(-)-Threitol
D-ERYTHRITOL
Erythritol [WHO-DD]
ERYTHRITOL [MI]
ERYTHRITOL [FCC]
WLN: Q1YQYQ1Q
ERYTHRITOL [VANDF]
1,3,4-Tetrahydroxybutane
Epitope ID:114707
Meso-Erythritol (Standard)
Meso-Erythritol, >=99%
SCHEMBL17062
MLS001332365
MLS001332366
CHEMBL349605
HMS2270M08
Pharmakon1600-01301025
Meso-Erythritol, analytical standard
Tox21_200564
NSC760400
S4224
1,3,4-Butanetetrol, (R*,S*)-
AKOS006339851
CCG-266079
DB04481
DS-5851
HY-100551R
ME05658
NSC-760400
NCGC00247033-01
NCGC00258118-01
BP-14025
CAS-149-32-6
E968
E0021
SW219107-1
C00503
D08915
E70403
EN300-1273040
Q421873
BRD-K79315489-001-07-8
BRD-K79315489-001-08-6
F0001-2636
Z1203161930
BDF1567C-B08B-425A-B87F-15FF46328423
Erythritol, European Pharmacopoeia (EP) Reference Standard
Erythritol, United States Pharmacopeia (USP) Reference Standard
Erythritol, Pharmaceutical Secondary Standard
Certified Reference Material
Pubchem:
222285
Cas:
149-32-6
Gnps:
CCMSLIB00005884548
Zinc:
ZINC000017971067
Chebi:
17113
Nmrshiftdb2:
60018644
Metabolights:
MTBLC17113
Chembl:
CHEMBL349605
Comptox:
DTXSID6043919
Drugbank:
DB04481
Pdb Ligand:
MRY
CPRiL:
3673
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.88
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -1.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.07
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 7.29
- 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
- 2.77
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.74
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.92
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.58
- 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
- -1.64
- Rat (Acute)
- 0.85
- Rat (Chronic Oral)
- 2.64
- Fathead Minnow
- 1.1
- 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
- 333.1
- Hydration Free Energy
- -19.4
- Log(D) at pH=7.4
- -2.43
- Log(P)
- -2.11
- Log S
- 0.47
- Log(Vapor Pressure)
- -7.2
- Melting Point
- 123.06
- pKa Acid
- 10.05
- pKa Basic
- 1.84
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8962 |
| Gag-Pol polyprotein | P0C6F2 | POL_HV1LW | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.8881 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8812 |
| 4-alpha-glucanotransferase | O87172 | MALQ_THETH | Thermus thermophilus | 3 | 0.8462 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 3 | 0.8421 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.8381 |
| Beta-glucosidase 1A | Q25BW5 | BGL1A_PHACH | Phanerodontia chrysosporium | 3 | 0.8333 |
| Lysosomal acid glucosylceramidase | P04062 | GLCM_HUMAN | Homo sapiens | 3 | 0.8234 |
| Actin, alpha skeletal muscle | P68134 | ACTS_MOUSE | Mus musculus | 4 | 0.7980 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7964 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7888 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7873 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7805 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7796 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7781 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7766 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7665 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7641 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7450 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 3 | 0.7341 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7310 |
| Regucalcin | Q64374 | RGN_MOUSE | Mus musculus | 3 | 0.7111 |
| Glucosidase II subunit alpha | Q9STC1 | Q9STC1_GRALE | Gracilariopsis lemaneiformis | 3 | 0.7093 |
| Purine nucleoside phosphorylase DeoD-type | P0ABP8 | DEOD_ECOLI | Escherichia coli | 3 | 0.7018 |