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5-Methyl-2-(methylthiomethyl)-2-hexenal

Odors

Receptor Interaction

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

General Information

Common Name: 5-Methyl-2-(methylthiomethyl)-2-hexenal
IUPAC Name: (E)-5-methyl-2-(methylsulfanylmethyl)hex-2-enal
Molecular Formula: C13H28O2
SMILES: CC(C)CC=C(CSC)C=O
Inchi: 1S/C9H16OS/c1-8(2)4-5-9(6-10)7-11-3/h5-6,8H,4,7H2,1-3H3/b9-5+
Inchi Key: FHZUYUPNOHOVIC-WEVVVXLNSA-N
Cas No: 85407-25-6

Functional Group

Aldehydes
Thiols

Drug Likeness

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

Cross References

PubChem: 21999737
Zinc: ZINC138768683
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.36
Mass (g/mol) 172.092
Molar Refractivity 66.77
Net Charge
HBD
HBA 2
Rt Bonds 11
Rings
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 96.00 @ 3.00 mm Hg
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.521
iLOGP 3.84
XLOGP3 4.39
WLOGP 4.14
MLOGP 3.16
ESOL Log S -3.22
ESOL Solubility (mg/ml) 0.13
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.49
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.22
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 1
PgP Substrate 0
Log Kp (cm/s) -4.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.522
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.629
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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