Details of the Drug ADMET Endpoint

General Information of Drug (ID: DMQ2491)

Drug Name
Nitroglycerin
Synonyms
nitroglycerin; Glyceryl trinitrate; Trinitroglycerin; Nitroglycerol; Nitrostat; Nitroglycerine; Nitro-dur; Minitran; Trinitroglycerol; 55-63-0; Nitroderm; Nitroglyn; Nitrospan; Nitronet; Tridil; Glycerol trinitrate; Transderm-nitro; Transderm Nitro; Epinitril; Susadrin; Perlinganit; Nitrolingual; Nitrolan; Sustonit; Nitrocine; Trinitrin; Natispray; Lenitral; Nitrong; Niong; Nitro-Bid; Nitroderm TTS; Trinitrosan; Rectogesic; Nitroglicerina; Cordipatch; Perglottal; Nitrorectal; Gilustenon; Nitroretard; Nitroplast; Corditrine; Trinitrolong; Adesitrin; Aldonitrin; Angibid; Angiolingual; Angiplex; Anglix; Angonist; Angorin; Anogesic; Buccal; Buccard; Cardabid; Cardamist; Cardinit; Cardiodisco; Cellegesic; Chitamite; Colenitral; Dauxona; Deponit; Diafusor; Discotrine; Dynamite; GTN; Glonoin; Glycerintrinitrate; Glyceroltrinitraat; Glyceryl; Glycerylnitrat; Glytrin; Herwicard; Herzer; Klavikordal; Lentonitrina; Millisrol; Minitram; Minitro; Mionitrat; Myocon; Myoglycerin; Myovin; NTG; Niglin; Niglycon; Nirmin; Nitora; Nitradisc; Nitrangin; Nitrek; Nitriderm; NitroBid; NitroCor; NitroDur; NitroMist; NitroQuick; NitroQuik; Nitroard; Nitrobaat; Nitrobukal; Nitrocap; Nitrocard; Nitrocerin; Nitroclyn; Nitrocontin; Nitrocot; Nitrodisc; Nitrodyl; Nitrogard; Nitrogliceryna; Nitroglin; Nitroject; Nitroletten; Nitrolin; Nitrolowe; Nitromel; Nitromex; Nitromint; Nitropatch; Nitropen; Nitropercuten; Nitroperlinit; Nitroprol; Nitropront; Nitroprontan; Nitrorex; Nitrostabilin; Nitrovis; Nysconitrine; Percutol; Perganit; Plastranit; Polnitrin; Ratiopharm; Soup; Suscard; Sustac; Sustak; TNG; Temponitrin; Trinalgon; Trinipatch; Triniplas; Trinitrol; Trinitron; Turicard; Vascana; Vasoglyn; Vasolator; Vernies; Willong; Blasting gelatin; Blasting oil; Gepan Nitroglicerin; Gilucor nitro; Glycerin trinitrate; Glycerine trinitrate; Glyceryl nitrate; NITRO IV; Neos nitro OPT; Niong Retard; Nitradisc Pad; Nitradisc TTS; Nitriderm TTS; Nitro Bid; Nitro Dur; Nitro Dur TTS; Nitro Mack Retard; Nitro Retard; Nitro Rorer; Nitrobid Oint; Nitrocontin Continus; Nitroderm TTS Ext; Nitrodyl TTS; Nitrol Ointment; Nitrolingual Spray; Nitromack Retard; Nitromint Aerosol; Nitromint Retard; Nitronal Aqueous; Nitrong Retard; Nitrong parenteral; Nitrozell retard; Percutol Oint; Spirit of glonoin; Tridil sublin; Trinitrin Tablets; Trinitrina Erba; Deponit 5; Deponit TTS 10; Deponit TTS 5; Nitrocine 5; Aquo-Trimitrosan; Coro-Nitro; Deponit-5; GTN-Pohl; IMX-150; MED-2002; MQX-503; Mi-Trates; Minitran (TN); NK-843; Natispray (TN); Nit-Ret; Nitrine-TDC; Nitro-Dur 10; Nitro-Dur 5; Nitro-Gesanit Retard; Nitro-Mack Retard; Nitro-Par; Nitro-Pflaster; Nitro-Span; Nitro-Time; Nitro-lent; NitrocapTD; Nitroderm TTS-5; Nitrogard-SR; Nitroglycerin (NG); Nitroglycerin-ACC; Nitrolingual Pump Spray (TN); Nitromist (TN); Nitrong-SR; Nitrospan (TN); Nitrostat (TN); SDM No 17; SK-106N; SK-866; SK-878; Top-Nitro; Transderm Nitro (TN); Transderm-N TTS; Transderm-Nitro TTS; Transiderm-nitro; Tridil (TN); Trinipatch (TN); Trinitrate, Glyceryl; Nitro-Dur (TN); Nitro-M-Bid; Nitro-bid (TN); Nitro-dur (TN); Transderm-nitro (TN); DWP-401
Therapeutic Class
Vasodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 227.09 20.36%
Number of Atoms (nAtom) 15 19.63%
Number of Heteroatoms (nHet) 12 92.3%
Number of Rings (nRing) 0 8.07%
Number of Rotatable Bonds (nRot) 8 85.31%
Number of Hydrogen Bond Acceptors (HBA) 9 92.72%
Number of Hydrogen Bond Donors (HBD) 0 17.5%
Topological Polar Surface Area (TPSA) 157.11 92.16%
n-Octanol/Water Partition Coefficient (SlogP) -1.02 7.36%

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 NA NA ⓘ
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 0.09 46.15% ⓘ
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% 0 ● 41.21% ⓘ
Absorption Oral Bioavailability F30% 0 ● 28.91% ⓘ
Absorption Oral Bioavailability F20% 0 ● 21.36% ⓘ
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 substrate 1 ● 55.7% ⓘ
Metabolism CYP450 Enzymes CYP2C9 substrate 0 ● 67.07% ⓘ
Metabolism CYP450 Enzymes CYP2D6 substrate 0 ● 66.54% ⓘ
Metabolism CYP450 Enzymes CYP1A2 inhibitor NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP3A4 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 CYP1A2 substrate NA ● NA ⓘ
Metabolism CYP450 Enzymes CYP2B6 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 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 1 ● 37.1% ⓘ
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 0 ● 76.99% ⓘ
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 P. subcapitata toxicity 1 ● 50.34% ⓘ
Toxicity Ecotoxicity Crustaceans toxicity 0 ● 62.33% ⓘ
Toxicity Ecotoxicity D. magna toxicity 0 ● 63.85% ⓘ
Toxicity Ecotoxicity Fish toxicity 1 ● 52.08% ⓘ
Toxicity Ecotoxicity Fathead minnow toxicity 1 ● 41.84% ⓘ
Toxicity Ecotoxicity Bluegill sunfish toxicity 1 ● 57.5% ⓘ
Toxicity Ecotoxicity Rainbow trout toxicity 1 ● 65.17% ⓘ
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 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 1 ● 29.73% ⓘ
Toxicity Genotoxicity Micronucleus NA ● NA ⓘ
Toxicity Organ Toxicity DILI 0 ● 44.52% ⓘ
Toxicity Organ Toxicity Respiratory toxicity 1 ● 89.23% ⓘ
Toxicity Organ Toxicity Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity Nephrotoxicity 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 Eye corrosion 0 ● 93.33% ⓘ
Toxicity Skin & Eye Toxicity Eye irritation 0 ● 72.82% ⓘ
Toxicity Skin & Eye Toxicity Skin corrosion 0 ● 59.18% ⓘ
Toxicity Skin & Eye Toxicity Skin irritation 0 ● 31.64% ⓘ
Toxicity Skin & Eye Toxicity Acute dermal toxicity 1 ● 56.99% ⓘ
Toxicity Skin & Eye Toxicity Skin sensitisation NA ● NA ⓘ
Toxicity Skin & Eye Toxicity HaCaT dermatotoxicity NA ● NA ⓘ
Frequency Distribution Histogram
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