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Dihydrosafrole

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dihydrosafrole
IUPAC Name: 5-propyl-1,3-benzodioxole
Molecular Formula: C10H12O2
SMILES: CCCC1=CC2=C(C=C1)OCO2
Inchi: 1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3
Inchi Key: MYEIDJPOUKASEC-UHFFFAOYSA-N
Cas No: 94-58-6

Functional Group

Bicyclic

Drug Likeness

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

Cross References

PubChem: 7197
Zinc: ZINC1641645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 164.084
Molar Refractivity 47.09
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 225.52
Vapor Pressure (mmHg@25.00 °C) 0.056
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.368
iLOGP 2.55
XLOGP3 3.23
WLOGP 2.37
MLOGP 2.11
ESOL Log S -3.13
ESOL Solubility (mg/ml) 0.121
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.29
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.34
Silicos-IT Solubility (mg/ml) 0.08
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) -5.01
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.801
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.323
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
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