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(R)-Lavandulol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (R)-Lavandulol
IUPAC Name: (2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol
Molecular Formula: C10H18O
SMILES: CC(=CCC(CO)C(=C)C)C
Inchi: 1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1
Inchi Key: CZVXBFUKBZRMKR-JTQLQIEISA-N
Cas No: 498-16-8

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 5464156
Zinc: ZINC1846610
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 50.40
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 229.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 2.527
iLOGP 2.51
XLOGP3 3.02
WLOGP 2.53
MLOGP 2.59
ESOL Log S -2.43
ESOL Solubility (mg/ml) 0.567
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.11
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.84
Silicos-IT Solubility (mg/ml) 2.2
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) -5.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.347
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.772
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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