Hexyl crotonate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Hexyl crotonate
IUPAC Name: hexyl (E)-but-2-enoate
Molecular Formula: C10H18O2
SMILES: CCCCCCOC(=O)C=CC
Inchi: 1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h4,8H,3,5-7,9H2,1-2H3/b8-4+
Inchi Key: MZNHUHNWGVUEAT-XBXARRHUSA-N
Cas No: 19089-92-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5366038
Zinc: ZINC1694854
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 51.00
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 214.00 to 215.00
Vapor Pressure (mmHg@25.00 °C) 0.146
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 2.686
iLOGP 3.07
XLOGP3 3.25
WLOGP 2.69
MLOGP 2.47
ESOL Log S -2.48
ESOL Solubility (mg/ml) 0.562
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.48
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.6
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) -5.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.76
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.233
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