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2-[(2R,5S)-5-Ethenyl-5-methyloxolan-2-yl]propan-2-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-[(2R,5S)-5-Ethenyl-5-methyloxolan-2-yl]propan-2-ol
IUPAC Name: 2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-ol
Molecular Formula: C10H18O2
SMILES: CC1(CCC(O1)C(C)(C)O)C=C
Inchi: 1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10-/m1/s1
Inchi Key: BRHDDEIRQPDPMG-PSASIEDQSA-N
Cas No: 5989-33-3

Functional Group

Alcohols
Alkene
Furan

Drug Likeness

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

Cross References

PubChem: 6428573
Zinc: ZINC391155
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 49.92
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings 1
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 188.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.881
iLOGP 2.45
XLOGP3 2.43
WLOGP 1.88
MLOGP 1.38
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.864
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.69
Ali Solubility (mg/ml) 0.35
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.56
Silicos-IT Solubility (mg/ml) 4.66
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.61
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.903
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.443
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