Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMCK357)

Drug Name
Ribitol
Synonyms
xylitol; ribitol; adonitol; 488-81-3; 87-99-0; Xylite; D-Xylitol; Adonite; Adonit; D-ribitol; Xyliton; Eutrit; Klinit; Xylite (sugar); Kannit; Xylit; Newtol; 1,2,3,4,5-pentanepentol; Pentitol; (2R,3s,4S)-pentane-1,2,3,4,5-pentol; Fluorette; Xylisorb; Kylit; meso-ribitol; xylo-Pentitol; L-ribitol; (2R,3R,4S)-Pentane-1,2,3,4,5-pentaol; Xylitab 300; meso-xylitol; L-xylitol; D-Adonitol; Xylitol, d-; Xylitol cm 90; Ribitol (Adonitol); 16277-71-7; CHEBI:15963; CHEBI:17151; (2S,4R)-pentane-1,2,3,4,5-pentol; 1,2,3,4,5-Pentahydroxypentane; 2,3-DihydroAcrivastine; (2R,3r,4S)-pentane-1,2,3,4,5-pentol; xylo-Pentane-1,2,3,4,5-pentol; 2,3-Dihydro Acrivastine; C-xylidex cr 16055; 87849-01-2; 353ZQ9TVDA; VCQ006KQ1E; INS NO.967; Xylooligosaccharide; INS-967; MFCD00064291; MFCD00064292; NSC-25283; E-967; 4-01-00-02832 (Beilstein Handbook Reference); Adonitol;Adonite; EINECS 201-788-0; NSC 25283; UNII-353ZQ9TVDA; UNII-VCQ006KQ1E; DTXSID7042514; BRN 1720523; Adonito; Xylitol [INN:BAN:JAN:NF]; NSC-16868; DL-Arabinit; Xylitol C; HSDB 7967; Xylitab DC; (2R,3S,4S)-Pentane-1,2,3,4,5-pentaol; Wood sugar alcohol; RB0; Xylitol, Meso-xylitol, C-Xylidex CR 16055, DL-Xylitol, Eutrit, Fluorette, Klinit, Kylit, NSC 25283, Wood sugar alcohol, X 0018, Xylisorb, Xylisorb 300, Xylisorb 700, Xylit, Xylit XC, Xylitab 100, Xylitab 300, Xylitab DC, Xylite, Xylite (sugar), Xylitol C, Xylitol CM 90, Xylitol P, Xyliton, meso-Xylitol, xylo-Pentitol; Xylitol,(S); EINECS 207-685-7; Adonitol (7CI); Xylisorb 300; Xylisorb 700; NSC 16868; Xylitab 100; RIBO-PENTITOL; BRN 1720524; D-ribitol (incorrect); L-ribitol (incorrect); Adonitol, >=99%; (2R,4S)-pentane-1,2,3,4,5-pentol; XYLITOL [VANDF]; XYLITOL [INCI]; Xylitol, >=99%; ADONITOL [MI]; XYLITOL [FCC]; XYLITOL [JAN]; XYLITOL [II]; XYLITOL [MI]; XYLITOL [MART.]; XYLITOL [USP-RS]; XYLITOL [WHO-DD]; bmse000062; bmse000129; bmse000886; Epitope ID:114702; Epitope ID:114703; EC 201-788-0; SCHEMBL4250; Xylitol, analytical standard; SCHEMBL15318; MLS002695898; CHEMBL96783; Ribitol (6CI,8CI,9CI); XYLITOL [EP IMPURITY]; XYLITOL [EP MONOGRAPH]; QSPL 191; SCHEMBL1924966; CHEMBL1865120; CHEMBL3137744; DTXCID5022514; HEBKCHPVOIAQTA-NGQZWQHPSA-N; HEBKCHPVOIAQTA-SCDXWVJYSA-N; DTXSID601032335; HY-N0538; Tox21_201056; s2612; s4546; AKOS015903403; AKOS015915193; CCG-214167; CCG-266218; CS-6043; DB01904; DB11195; DB14704; CAS-87-99-0; NCGC00165982-01; NCGC00165982-02; NCGC00258609-01; NCGC00390798-01; Adonitol, BioXtra, >=99.0% (HPLC); AS-55964; DS-11416; E967; SMR001562099; HY-100582; Xylitol, Vetec(TM) reagent grade, >=99%; A0171; SW220290-1; X0018; A-3000; Adonitol, BioReagent, suitable for cell culture; C00379; C00474; X-7000; EN300-7377714; EN300-7424092; WURCS=2.0/1,1,0/[h212h]/1/; WURCS=2.0/1,1,0/[h222h]/1/; A842433; Q212093; Q416534; Xylitol, European Pharmacopoeia (EP) Reference Standard; Z1255486336; 5DCF4F57-E023-469A-B4F3-91E8349A6705; Xylitol, United States Pharmacopeia (USP) Reference Standard; 6684F574-C267-40CB-8828-12F2550E58D0; Xylitol, Pharmaceutical Secondary Standard; Certified Reference Material
Drug Type
Small molecule
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 152.15 7.05%
Number of Atoms (nAtom) 10 7.33%
Number of Heteroatoms (nHet) 5 44.42%
Number of Rings (nRing) 0 8.07%
Number of Rotatable Bonds (nRot) 4 53.86%
Number of Hydrogen Bond Acceptors (HBA) 5 67.49%
Number of Hydrogen Bond Donors (HBD) 5 95.1%
Topological Polar Surface Area (TPSA) 101.15 73.88%
n-Octanol/Water Partition Coefficient (SlogP) -2.95 2.33%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
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ADMET Regression Property
ADMET Type Classification Endpoint Value Percentile Histogram Info
Absorption Oral Bioavailability Caco-2 NA NA ⓘ
Absorption Lipophilicity & Solubility Hydration Free Energy NA NA ⓘ
Absorption Lipophilicity & Solubility Lipophilicity NA NA ⓘ
Absorption Lipophilicity & Solubility Solubility 0.63 90.19% ⓘ
Distribution Protein Binding PPB NA NA ⓘ
Distribution Tissue Distribution VDss NA NA ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 NA NA ⓘ
Excretion Clearance & Half-life MRT NA NA ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) NA NA ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity 16483.11 97.6% ⓘ
Toxicity Acute & Repeated Dose FDAMDD NA NA ⓘ
Toxicity Carcinogenicity Mouse carcinogenicity NA NA ⓘ
Toxicity Carcinogenicity Rat carcinogenicity NA NA ⓘ
Toxicity Ecotoxicity T. pyriformis toxicity NA NA ⓘ
Toxicity Ecotoxicity BCF NA NA ⓘ
Toxicity Organ Toxicity Neurotoxicity NA NA ⓘ
ADMET Classification Property
ADMET Type Classification Endpoint Value Sign Proportion Info
Absorption Oral Bioavailability F50% NA ● NA ⓘ
Absorption Oral Bioavailability F30% NA ● NA ⓘ
Absorption Oral Bioavailability F20% NA ● NA ⓘ
Absorption Oral Bioavailability Bioavailability NA ● NA ⓘ
Absorption Permeability HIA NA ● NA ⓘ
Absorption Permeability MDCK NA ● NA ⓘ
Absorption Permeability PAMPA NA ● NA ⓘ
Distribution Tissue Distribution BBB NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 inhibitor 0 ● 82.45% ⓘ
Metabolism CYP450 Enzymes CYP1A2 substrate 0 ● 36% ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate 0 ● 44.3% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2C19 substrate 0 ● 38.03% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2D6 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9i inhibitor NA ● NA ⓘ
Metabolism Hepatic Stability HLM NA ● NA ⓘ
Metabolism Hepatic Stability RLM NA ● NA ⓘ
Metabolism Hepatic Stability UGT substrate NA ● NA ⓘ
Excretion Clearance & Half-life CLp 1 ● 93.54% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor NA ● NA ⓘ
Excretion Transporters OCT2 inhibitor NA ● NA ⓘ
Excretion Transporters BCRP inhibitor NA ● NA ⓘ
Excretion Transporters BSEP inhibitor NA ● NA ⓘ
Excretion Transporters MATE1 inhibitor NA ● NA ⓘ
Excretion Transporters P-gp inhibitor NA ● NA ⓘ
Excretion Transporters P-gp substrate NA ● NA ⓘ
Toxicity Acute & Repeated Dose Repeated dose toxicity NA ● NA ⓘ
Toxicity Carcinogenicity Rodents carcinogenicity NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(1μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(30μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<1μM >10μM) NA ● NA ⓘ
Toxicity Cardiotoxicity hERG(<10μM >30μM) NA ● NA ⓘ
Toxicity Cellular Toxicity Mitochondrial toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cellular Toxicity MMP NA ● NA ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Ecotoxicity Biodegradability 1 ● 53.33% ⓘ
Toxicity Ecotoxicity Honey bee toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Colinus virginanus) NA ● NA ⓘ
Toxicity Ecotoxicity Avian toxicity (Anas platyrhynchos) NA ● NA ⓘ
Toxicity Ecotoxicity P. subcapitata toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Crustaceans toxicity NA ● NA ⓘ
Toxicity Ecotoxicity D. magna toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Bluegill sunfish toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Rainbow trout toxicity NA ● NA ⓘ
Toxicity Ecotoxicity Sheepshead minnow toxicity NA ● NA ⓘ
Toxicity Endocrine Disruption TR 0 ● 90.89% ⓘ
Toxicity Endocrine Disruption GR 0 ● 89.37% ⓘ
Toxicity Endocrine Disruption AR NA ● NA ⓘ
Toxicity Endocrine Disruption ER NA ● NA ⓘ
Toxicity Endocrine Disruption AR-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption ER-LBD NA ● NA ⓘ
Toxicity Endocrine Disruption Aromatase NA ● NA ⓘ
Toxicity Endocrine Disruption AhR NA ● NA ⓘ
Toxicity Endocrine Disruption ARE NA ● NA ⓘ
Toxicity Endocrine Disruption ATAD5 NA ● NA ⓘ
Toxicity Endocrine Disruption HSE NA ● NA ⓘ
Toxicity Endocrine Disruption p53 NA ● NA ⓘ
Toxicity Endocrine Disruption PPAR-γ NA ● NA ⓘ
Toxicity Genotoxicity Micronucleus 0 ● 43.8% ⓘ
Toxicity Genotoxicity Ames mutagenesis NA ● NA ⓘ
Toxicity Organ Toxicity DILI NA ● NA ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
Toxicity Organ Toxicity Nephrotoxicity NA ● NA ⓘ
Toxicity Organ Toxicity Ototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoinduced toxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Phototoxicity NA ● NA ⓘ
Toxicity Photoinduced Toxicity Photoallergy NA ● NA ⓘ
Toxicity Reproductive Toxicity Reproductive toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity 0 ● 88.25% ⓘ
Toxicity Skin & Eye Toxicity Eye corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Eye irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin corrosion NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin irritation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Skin sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity NA ● NA ⓘ
Frequency Distribution Histogram
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