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Aminopyrine

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Aminopyrine
IUPAC Name: 4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
Molecular Formula: C13H17N3O
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
Inchi: 1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
Inchi Key: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Cas No: 58-15-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 6009
Zinc: ZINC57115
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 231.29
Mass (g/mol) 231.137
Molar Refractivity 70.46
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 30.17
Hetero Atoms 4
Heavy Atoms 17
Aromatic Heavy Atoms 11
Melting Point (°C) 134.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.31
LogP 1.55
iLOGP 2.74
XLOGP3 1.00
WLOGP 1.55
MLOGP 2.15
ESOL Log S -2.25
ESOL Solubility (mg/ml) 1.3
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -1.22
Ali Solubility (mg/ml) 13.9
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -2.90
Silicos-IT Solubility (mg/ml) 0.29
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.439
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.436
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0