Compound report

N OH HO
DruMAP ID DIJ0000039200-00
Compound name Acetaminophen
Japanese name アセトアミノフェン
Synonyms
  • Paracetamol (INN)
  • アセトアミノフェン (JP17)
  • Acetaminophen (JP17)
  • Acetaminophen (USP)
  • Ofirmev (TN)
  • アセトアミノフェン (TN)
  • アセリオ (TN)
  • アルピニー (TN)
  • アンヒバ (TN)
  • カロナール (TN)
  • パラセタ (TN)
  • Tylenol (TN)
  • ピレチノール (TN)
Formula C8H9NO2
Molecular weight 151.165
Freebase molecular weight 151.165
Exact Mass 151.06333

Structures

SMILES Oc1ccc(cc1)N=C(O)C
InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N [TargetMine ]

Chemical space

x:
y:
x:
y:
Lower:
Upper:
Target:
ChEMBL CHEMBL112 [TargetMine ]
DrugBank DB00316 [TargetMine ]
KEGG DRUG D00217 [TargetMine ]

Physicochemical properties

LogP 2.0001
HBA 2
HBD 2
PSA 52.82
RTB 1
ARING 1
HATOM 11
QED 0.47607
HBA lipinski 3
HBD lipinski 2

Activities (in vitro)

DruMAP ID Animal Tissue Molecule Parameter Value Unit STDEV Comment Source
DIJ0000039200-00 human plasma fu,p   0.880 public
DIJ0000039200-00 rat brain homogenate fu,brain   0.832 public

Activities (in vivo)

No. DruMAP ID Animal Tissue Route Dose (mg/kg) Time (h) Parameter Value Unit STDEV comment source
DIJ0000039200-00 human kidney CLr   0.00900 L/h/kg public
DIJ0000039200-00 human whole body Fa   1.000 public

Activities (prediction)

DruMAP ID Animal Tissue Molecule Parameter Value Unit Comment Source
DIJ0000039200-00 human plasma fu,p   0.624 DruMAP prediction
DIJ0000039200-00 human plasma fu,p.class High DruMAP prediction
DIJ0000039200-00 rat plasma fu,p   0.492 DruMAP prediction
DIJ0000039200-00 rat plasma fu,p.class High DruMAP prediction
DIJ0000039200-00 mammal brain fu,brain   0.907 DruMAP prediction
DIJ0000039200-00 human liver microsome CLint.class Moderate DruMAP prediction
DIJ0000039200-00 human LLC-GA5-COL150 cell Papp(AtoB)   65.5 nm/s DruMAP prediction
DIJ0000039200-00 human LLC-GA5-COL150 cell P-gp NER.class Low DruMAP prediction
DIJ0000039200-00 human none CYP1A2 CYP.probability   0.738 DruMAP prediction
DIJ0000039200-00 human none CYP2C9 CYP.probability   0.402 DruMAP prediction
DIJ0000039200-00 human none CYP2D6 CYP.probability   0.427 DruMAP prediction
DIJ0000039200-00 human none CYP3A4 CYP.probability   0.419 DruMAP prediction
DIJ0000039200-00 human kidney CLr   0.115 L/h/kg Prediction accuracy is not sufficient. DruMAP prediction
DIJ0000039200-00 human kidney fe.class Medium-High DruMAP prediction
DIJ0000039200-00 human kidney CR_type.class Reabsorption DruMAP prediction
DIJ0000039200-00 none none Sol(7.4).class High DruMAP prediction
DIJ0000039200-00 human Caco-2 cell Papp(AtoB).class High DruMAP prediction
DIJ0000039200-00 human whole body Fa.class High DruMAP prediction

Toxicity

DruMAP ID Parameter Molecule Value Unit Link
DIJ0000039200-00 hepatic ACETAMINOPHEN
DIJ0000039200-00 IC50 hERG > 10000 nM HG-0292673
DIJ0000039200-00 IC50 Nav1.5 > 30000 nM HG-0292673