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1(3H)-Isobenzofuranone, 3-propylidene-

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: https://pubchem.ncbi.nlm.nih.gov/compound/28500

General Information

Common Name: 1(3H)-Isobenzofuranone, 3-propylidene-
IUPAC Name: 3-propylidene-2-benzofuran-1-one
Molecular Formula: C9H14N2
SMILES: CCC=C1C2=CC=CC=C2C(=O)O1
Inchi: 1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3
Inchi Key: NGSZDVVHIGAMOJ-UHFFFAOYSA-N
Cas No: 17369-59-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 28500
Zinc: ZINC156636
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 174.068
Molar Refractivity 46.54
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 5.00  
Boiling Point (°C@760.00mm Hg) 273.00 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 6
Fraction Csp3 0.56
LogP 2.608
iLOGP 2.22
XLOGP3 1.95
WLOGP 1.91
MLOGP 0.87
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.804
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.12
Ali Solubility (mg/ml) 1.15
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.60
Silicos-IT Solubility (mg/ml) 0.04
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) -5.83
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.905
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.676
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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