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Amyl 2-furoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Amyl 2-furoate
IUPAC Name: pentyl furan-2-carboxylate
Molecular Formula: C10H14O3
SMILES: CCCCCOC(=O)C1=CC=CO1
Inchi: 1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3
Inchi Key: BGJZMKPSRLHMME-UHFFFAOYSA-N
Cas No: 1334-82-3

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: 74008
Zinc: ZINC1997121
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.22
Mass (g/mol) 182.094
Molar Refractivity 49.22
Net Charge
HBD
HBA 3
Rt Bonds 6
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 135.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.022
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.627
iLOGP 2.75
XLOGP3 2.95
WLOGP 2.63
MLOGP 1.33
ESOL Log S -2.72
ESOL Solubility (mg/ml) 0.35
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.44
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.31
Silicos-IT Solubility (mg/ml) 0.09
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) -5.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.888
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.927
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