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Furfural acetone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfural acetone
IUPAC Name: (E)-4-(furan-2-yl)but-3-en-2-one
Molecular Formula: C17H18O2
SMILES: CC(=O)C=CC1=CC=CO1
Inchi: 1S/C8H8O2/c1-7(9)4-5-8-3-2-6-10-8/h2-6H,1H3/b5-4+
Inchi Key: GBKGJMYPQZODMI-SNAWJCMRSA-N
Cas No: 623-15-4

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 735940
Zinc: ZINC154592
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.32
Mass (g/mol) 136.052
Molar Refractivity 78.81
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 19
Aromatic Heavy Atoms 12
Melting Point (°C) 37.00 to 40.00
Boiling Point (°C@760.00mm Hg) 97.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.079
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 1.882
iLOGP 3.38
XLOGP3 4.14
WLOGP 4.05
MLOGP 3.62
ESOL Log S -4.16
ESOL Solubility (mg/ml) 0.018
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.23
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.67
Silicos-IT Solubility (mg/ml) 0
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) -4.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.612
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.487
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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