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Lemongrass oil

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Lemongrass oil
IUPAC Name: 1,2-dimethoxy-4-prop-2-enylbenzene;(2Z)-3,7-dimethylocta-2,6-dienal;3,7-dimethylocta-1,6-diene;(2Z)-3,7-dimethylocta-2,6-dien-1-ol;(1S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
Molecular Formula: C51H84O5
SMILES: CC(CCC=C(C)C)C=C.CC(=CCCC(=CCO)C)C.CC(=CCCC(=CC=O)C)C.CC1(C2CCC1(C(C2)O)C)C.COC1=C(C=C(C=C1)CC=C)OC
Inchi: 1S/C11H14O2.2C10H18O.C10H16O.C10H18/c1-4-5-9-6-7-10(12-2)11(8-9)13-3;1-9(2)7-4-5-10(9,3)8(11)6-7;2*1-9(2)5-4-6-10(3)7-8-11;1-5-10(4)8-6-7-9(2)3/h4,6-8H,1,5H2,2-3H3;7-8,11H,4-6H2,1-3H3;5,7,11H,4,6,8H2,1-3H3;5,7-8H,4,6H2,1-3H3;5,7,10H,1,6,8H2,2-4H3/b;;2*10-7-;/t;7-,8?,10+;;;/m.0.../s1
Inchi Key: PGGUYIATKYHYBE-TXQHLEIUSA-N
Cas No: 8007--02-1

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 3

Cross References

PubChem: 6850743
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 777.21
Mass (g/mol) 776.632
Molar Refractivity 249.20
Net Charge
HBD 2
HBA 5
Rt Bonds 16
Rings
TPSA 75.99
Hetero Atoms
Heavy Atoms 56
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 224
Vapor Pressure (mmHg@25.00 °C) 0.07
Vapor Density (Air =1)
Fraction Csp3 0.59
LogP
iLOGP 11.23
XLOGP3 15.54
WLOGP 13.73
MLOGP 6.72
ESOL Log S -13.47
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -17.27
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 9.65
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -0.01
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.875
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 3.312
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0