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Cassia oil

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Cassia oil
IUPAC Name: 2-methoxy-4-prop-2-enylphenol;[(E)-prop-1-enyl]benzene
Molecular Formula: C19H22O2
SMILES: CC=CC1=CC=CC=C1.COC1=C(C=CC(=C1)CC=C)O
Inchi: 1S/C10H12O2.C9H10/c1-3-4-8-5-6-9(11)10(7-8)12-2;1-2-6-9-7-4-3-5-8-9/h3,5-7,11H,1,4H2,2H3;2-8H,1H3/b;6-2+
Inchi Key: JKTRXPUEIZZFGE-RPPWHJSFSA-N
Cas No: 8007-80-5

Functional Group

Aldehydes
Ethers
Phenol

Drug Likeness

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

Cross References

PubChem: 6850781
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 282.38
Mass (g/mol) 282.162
Molar Refractivity 90.40
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 29.46
Hetero Atoms
Heavy Atoms 21
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 266
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.16
LogP
iLOGP 4.66
XLOGP3 5.20
WLOGP 4.74
MLOGP 4.01
ESOL Log S -5.03
ESOL Solubility (mg/ml) 0.003
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.57
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.46
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) -4.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.169
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.899
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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