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Phthalide

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Phthalide
IUPAC Name: 3H-2-benzofuran-1-one
Molecular Formula: C8H6O2
SMILES: C1C2=CC=CC=C2C(=O)O1
Inchi: 1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
Inchi Key: WNZQDUSMALZDQF-UHFFFAOYSA-N
Cas No: 87-41-2

Functional Group

Furan
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6885
Zinc: ZINC154698
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 134.13
Mass (g/mol) 134.037
Molar Refractivity 35.77
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 75.00 to 76.00
Boiling Point (°C@760.00mm Hg) 290.00 to 291.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.357
iLOGP 1.54
XLOGP3 0.80
WLOGP 1.21
MLOGP 1.54
ESOL Log S -1.62
ESOL Solubility (mg/ml) 3.22
ESOL Solubility (mol/l) 0.024
ESOL Class: esol_class Very soluble
Ali Log S -0.93
Ali Solubility (mg/ml) 15.6
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.38
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) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.468
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.741
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