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Butylidenephthalide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butylidenephthalide
IUPAC Name: (3Z)-3-butylidene-2-benzofuran-1-one
Molecular Formula: C9H12O
SMILES: CCCC=C1C2=CC=CC=C2C(=O)O1
Inchi: 1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8-
Inchi Key: WMBOCUXXNSOQHM-FLIBITNWSA-N
Cas No: 551-08-6

Functional Group

Esters
Lactone

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 642376
Zinc: ZINC1573356 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 188.084
Molar Refractivity 42.52
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 319.00 to 321.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 2.998
iLOGP 2.14
XLOGP3 1.53
WLOGP 2.24
MLOGP 1.80
ESOL Log S -1.52
ESOL Solubility (mg/ml) 4.15
ESOL Solubility (mol/l) 0.031
ESOL Class: esol_class Very soluble
Ali Log S -1.50
Ali Solubility (mg/ml) 4.33
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.33
Silicos-IT Solubility (mg/ml) 0.63
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.128
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.016
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