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Primidone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Primidone
IUPAC Name: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
Molecular Formula: C12H14N2O2
SMILES: CCC1(C(=O)NCNC1=O)C2=CC=CC=C2
Inchi: 1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)
Inchi Key: DQMZLTXERSFNPB-UHFFFAOYSA-N
Cas No: 125-33-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 4909
Zinc: ZINC1979
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.25
Mass (g/mol) 218.106
Molar Refractivity 67.05
Net Charge
HBD 2
HBA 2
Rt Bonds 2
Rings 2
TPSA 58.20
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 281.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 0.538
iLOGP 1.19
XLOGP3 0.91
WLOGP -0.22
MLOGP 1.06
ESOL Log S -1.91
ESOL Solubility (mg/ml) 2.67
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 4.18
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -4.17
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.608
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.887
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
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