Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMQ9MVG)

Drug Name
Chlorhexidine
Synonyms
AVAGARD; Chlorhexidin; Chlorhexidinum; Cloresidina; Clorhexidina; Fimeil; Hexadol; Hibiclens; Hibispray; Hibistat;Nolvasan; Novalsan; Peridex; Periogard; Rotersept; Savloclens; Soretol; Sterido; Sterilon; Superspray; Tubulicid; Chlorhexidin [Czech]; Chlorhexidine Base; Chlorhexidine gluconate; Cloresidina [DCIT]; Decanoylacetaldehyde Sodium Sulfide; Dentisept [veterinary]; Savlon babycare; Sebidin A; Sodium Houttuyfonamide; Avagard (TN); BIOPATCH (TN); ChloraPrep (TN); Chlorhexamed (TN); Chlorhexidine (INN);Chlorhexidine [INN:BAN]; Chlorhexidinum [INN-Latin]; Chlorohex (TN); Clohex (TN); Clorexil (TN); Clorhexidina [INN-Spanish]; Corsodyl (TN); Dentisept [veterinary] (TN); Dexidin (TN); Exidine (TN); Hibiclens (TN); Hibiscrub (TN); MK-412A; Merfen-incolore; Oro-Clense; Oronine (TN); Perichlor (TN); Peridex (TN); Peridont (TN); Periochip (TN); Periogard Oral Rinse (TN); Perioxidina (TN); Savacol (TN); Suthol (TN); Dejavu-MW (TN); Merfen-incolore (TN); Lisium (*Dihydrochloride*); Nolvasan (*Diacetate*); SOLU-I.V (TN); N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide; N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)(imidodicarbonimidic diamide)]; N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradeca-nediimidamide; N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]; 1,1 inverted exclamation marka-Hexamethylenebis[5-(4-chlorophenyl)biguanide]; 1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide); 1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide); 1,1'-Hexamethylenebis[5-(4-chlorophenyl)biguanide; 1,6-Bis(5-(p-chlorophenyl)biguandino)hexane; 1,6-Bis(p-chlorophenyldiguanido)hexane; 1,6-Di(4'-chlorophenyldiguanido)hexane; 1,6-Di(N-p-chlorophenyldiguanido)hexane
Therapeutic Class
Antibiotics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 505.46 86.43%
Number of Atoms (nAtom) 34 85.31%
Number of Heteroatoms (nHet) 12 92.3%
Number of Rings (nRing) 2 40.13%
Number of Rotatable Bonds (nRot) 9 89.07%
Number of Hydrogen Bond Acceptors (HBA) 2 21.65%
Number of Hydrogen Bond Donors (HBD) 6 96.46%
Topological Polar Surface Area (TPSA) 177.58 93.96%
n-Octanol/Water Partition Coefficient (SlogP) 3.34 60.62%

ADMET Endpoint Atlas of This Drug

ADMET Endpoint Overview
Download Endpoint Information
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 -2.8 44.36% ⓘ
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 NA NA ⓘ
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 0 ● 11.07% ⓘ
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 CYP2D6 inhibitor 1 ● 29.98% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 1 ● 33.46% ⓘ
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 CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2C19 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 NA ● NA ⓘ
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 RPMI_8226 Immunitoxicity NA ● NA ⓘ
Toxicity Cytotoxicity HEK293 NA ● NA ⓘ
Toxicity Cytotoxicity NIH3T3 NA ● NA ⓘ
Toxicity Cytotoxicity CRL-7250 NA ● NA ⓘ
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 Ecotoxicity Biodegradability NA ● NA ⓘ
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 Endocrine Disruption TR NA ● NA ⓘ
Toxicity Endocrine Disruption GR NA ● NA ⓘ
Toxicity Genotoxicity Ames mutagenesis NA ● NA ⓘ
Toxicity Genotoxicity Micronucleus 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 Skin irritation 1 ● 68.36% ⓘ
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 sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
Click to view the full histogram