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Acetaminophen

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Acetaminophen
IUPAC Name: N-(4-hydroxyphenyl)acetamide
Molecular Formula: C8H9NO2
SMILES: CC(=O)NC1=CC=C(C=C1)O
Inchi: 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10)
Inchi Key: RZVAJINKPMORJF-UHFFFAOYSA-N
Cas No: 103-90-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 1983
Zinc: ZINC13550868
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 151.16
Mass (g/mol) 151.063
Molar Refractivity 42.78
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 1
TPSA 49.33
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 169.00 to 171.00
Boiling Point (°C@760.00mm Hg) 387.00 to 389.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2
iLOGP 1.21
XLOGP3 0.46
WLOGP 1.16
MLOGP 0.91
ESOL Log S -1.34
ESOL Solubility (mg/ml) 6.93
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.06
Ali Solubility (mg/ml) 13
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -2.19
Silicos-IT Solubility (mg/ml) 0.97
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.90
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.372
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.423
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0