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Furanol / furanoel

Odors

Receptor Interaction

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

General Information

Common Name: Furanol / furanoel
IUPAC Name: furan-2-ylmethyl(trimethyl)azanium;iodide
Molecular Formula: C8H14INO
SMILES: C[N+](C)(C)CC1=CC=CO1.[I-]
Inchi: 1S/C8H14NO.HI/c1-9(2,3)7-8-5-4-6-10-8;/h4-6H,7H2,1-3H3;1H/q+1;/p-1
Inchi Key: YKASHPSKFYVZRC-UHFFFAOYSA-M
Cas No: 541-64-0

Functional Group

Furan
N-Compounds

Drug Likeness

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

Cross References

PubChem: 10937
Zinc: ZINC1500
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 267.11
Mass (g/mol) 267.012
Molar Refractivity 54.49
Net Charge 1
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 13.14
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.486
iLOGP -0.87
XLOGP3 -2.40
WLOGP -1.66
MLOGP -2.46
ESOL Log S -0.19
ESOL Solubility (mg/ml) 173
ESOL Solubility (mol/l) 0.648
ESOL Class: esol_class Very soluble
Ali Log S 2.66
Ali Solubility (mg/ml) 123000
Ali Solubility (mol/l) 461
Ali Class Highly soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.343
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.033
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