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Einecs 300-376-9

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Einecs 300-376-9
IUPAC Name: (9Z)-9-ethylidene-3-oxatricyclo[6.2.1.02,7]undecane
Molecular Formula: C12H18O
SMILES: CC=C1CC2CC1C3C2OCCC3
Inchi: 1S/C12H18O/c1-2-8-6-9-7-11(8)10-4-3-5-13-12(9)10/h2,9-12H,3-7H2,1H3/b8-2-
Inchi Key: UBALJTRHSDXCPY-WAPJZHGLSA-N
Cas No: 93939-86-7

Functional Group

Alkanes
Pyran

Drug Likeness

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

Cross References

PubChem: 6441164
Zinc: ZINC5132702
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 178.27
Mass (g/mol) 178.136
Molar Refractivity 54.07
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 3
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 257.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1) 6.2
Fraction Csp3 0.83
LogP 2.768
iLOGP 2.76
XLOGP3 2.07
WLOGP 2.77
MLOGP 2.88
ESOL Log S -2.25
ESOL Solubility (mg/ml) 1
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -1.89
Ali Solubility (mg/ml) 2.28
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 2.34
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.723
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.175
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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 1
OCT2 inhibitor 0