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(E)-Isoeugenyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (E)-Isoeugenyl formate
IUPAC Name: [2-methoxy-4-[(E)-prop-1-enyl]phenyl] formate
Molecular Formula: C11H12O3
SMILES: CC=CC1=CC(=C(C=C1)OC=O)OC
Inchi: 1S/C11H12O3/c1-3-4-9-5-6-10(14-8-12)11(7-9)13-2/h3-8H,1-2H3/b4-3+
Inchi Key: QUUXIMKMPYPPDM-ONEGZZNKSA-N
Cas No: 7774-96-1

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 5463909
Zinc: ZINC14589768
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.21
Mass (g/mol) 192.079
Molar Refractivity 54.91
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 282
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 2.263
iLOGP 2.40
XLOGP3 3.16
WLOGP 2.15
MLOGP 2.15
ESOL Log S -3.08
ESOL Solubility (mg/ml) 0.161
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.58
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.69
Silicos-IT Solubility (mg/ml) 0.39
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) -5.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.965
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.429
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 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0