Details of the Drug ADMET Endpoint

General Information of Drug (ID: DM0MQ35)

Drug Name
Spectinomycin
Synonyms
Actinospectacin; Actinospectacina; Adspec; Espectinomicina; Prospec; SCM; SPCM; Spectam; Spectinomicina; Spectinomycine; Spectinomycinum; Spectogard; Stanilo; Togamycin; Trobicin; Actinospectacina [Italian]; Spectam Scour Halt; Spectinomicina [Italian]; Spectinomycin Di HCl; Spectinomycin HCl; Spectinomycin dihydrochloride; Spectinomycin hydrochloride; Spectinomycin hydrochloride anhydrous; Spectinomycin monohydrochloride; Spectinomycin sulfate; Antibiotic 2233wp; M 141; U 18409; U 18409 E; Actinospectacin, hydrochloride; Adspec (TN); Espectinomicina [INN-Spanish]; M-141; Prospec (TN); Spectinomycin (INN); Spectinomycin Dihydrochloride, Anhydrous; Spectinomycin Dihydrochloride, Pentahydrate; SpectinomycinHCl/ Sulphate; Spectinomycin Hydrochloride (anhydrous); Spectinomycin [INN:BAN]; Spectinomycine [INN-French]; Spectinomycinum [INN-Latin]; Trobicin (TN); U-18409AE; XK 43-1; Togamycin sulfate (1:1); ACTINOSPECTACIN, ESPECTINOMICINA, CHX-3101; (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one; (2R-(2alpha,4abeta,5abeta,6beta,7beta,8beta,9alpha,9aalpha,10abeta))-Decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-4H-pyrano(2,3-b)(1,4)benzodioxin-4-one monohydrochloride; 4H-Pyrano[2,3-b][1,4]benzodioxin-4-one, decahydro-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)-, [2R-(2.alpha.,4a.beta.,5a.beta.,6.beta.,7.beta.,8.beta.,9.alpha.,9a.alpha.,10a.beta.)]-, sulfate (1:1) (salt)
Therapeutic Class
Antibiotics
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
Basic Physicochemical Property
EndPoint Value Percentile Histogram
Molecular Weight (MW) 332.35 48.34%
Number of Atoms (nAtom) 23 49%
Number of Heteroatoms (nHet) 9 81.35%
Number of Rings (nRing) 3 64.07%
Number of Rotatable Bonds (nRot) 2 29.59%
Number of Hydrogen Bond Acceptors (HBA) 9 92.72%
Number of Hydrogen Bond Donors (HBD) 5 95.1%
Topological Polar Surface Area (TPSA) 129.51 86.85%
n-Octanol/Water Partition Coefficient (SlogP) -2.93 2.36%

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 -0.89 4.8% ⓘ
Distribution Tissue Distribution PPBR NA NA ⓘ
Excretion Clearance & Half-life T1/2 1.8 21.93% ⓘ
Excretion Clearance & Half-life MRT 2.2 30.46% ⓘ
Excretion Clearance & Half-life logCL(ml/min/k) -0 12.48% ⓘ
Excretion Clearance & Half-life Clearance NA NA ⓘ
Toxicity Acute & Repeated Dose Acute oral toxicity NA NA ⓘ
Toxicity Acute & Repeated Dose FDAMDD 0.7 14.29% ⓘ
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 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 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 CYP2D6 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 0 ● 6.46% ⓘ
Excretion Clearance & Half-life CLr NA ● NA ⓘ
Excretion Transporters OCT1 inhibitor 0 ● 72.23% ⓘ
Excretion Transporters OATP1B1 inhibitor NA ● NA ⓘ
Excretion Transporters OATP1B3 inhibitor NA ● NA ⓘ
Excretion Transporters OATP2B1 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 0 ● 76.99% ⓘ
Toxicity Cellular Toxicity MMP 0 ● 83.73% ⓘ
Toxicity Cellular Toxicity Lysosomal toxicity (Phospholipidosis) 1 ● 23.08% ⓘ
Toxicity Cellular Toxicity Hemolytic toxicity NA ● NA ⓘ
Toxicity Cytotoxicity RPMI_8226 Immunitoxicity 0 ● 62.61% ⓘ
Toxicity Cytotoxicity HEK293 0 ● 86.03% ⓘ
Toxicity Cytotoxicity NIH3T3 0 ● 87.72% ⓘ
Toxicity Cytotoxicity CRL-7250 0 ● 89.65% ⓘ
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 0 ● 88.77% ⓘ
Toxicity Endocrine Disruption ER 0 ● 91.58% ⓘ
Toxicity Endocrine Disruption AR-LBD 0 ● 87.76% ⓘ
Toxicity Endocrine Disruption ER-LBD 0 ● 87.41% ⓘ
Toxicity Endocrine Disruption Aromatase 0 ● 85.82% ⓘ
Toxicity Endocrine Disruption AhR 0 ● 90.08% ⓘ
Toxicity Endocrine Disruption ARE 0 ● 80.89% ⓘ
Toxicity Endocrine Disruption ATAD5 0 ● 94.42% ⓘ
Toxicity Endocrine Disruption HSE 0 ● 94.78% ⓘ
Toxicity Endocrine Disruption p53 0 ● 91.23% ⓘ
Toxicity Endocrine Disruption PPAR-γ 0 ● 90.88% ⓘ
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 Ototoxicity 1 ● 62.27% ⓘ
Toxicity Organ Toxicity DILI NA ● NA ⓘ
Toxicity Organ Toxicity Respiratory toxicity NA ● NA ⓘ
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 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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