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Prometryn

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Prometryn
IUPAC Name: 6-methylsulfanyl-2-N,4-N-di(propan-2-yl)-1,3,5-triazine-2,4-diamine
Molecular Formula: C10H19N5S
SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
Inchi: 1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
Inchi Key: AAEVYOVXGOFMJO-UHFFFAOYSA-N
Cas No: 7287-19-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 4929
Zinc: ZINC1635499
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 241.36
Mass (g/mol) 241.136
Molar Refractivity 69.39
Net Charge
HBD 2
HBA 3
Rt Bonds 5
Rings 1
TPSA 88.03
Hetero Atoms 6
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 119
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.234
iLOGP 3.01
XLOGP3 3.51
WLOGP 1.85
MLOGP 0.63
ESOL Log S -3.50
ESOL Solubility (mg/ml) 0.077
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.04
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.53
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.28
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.555
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.516
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
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