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2-Allyloxyethanol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Allyloxyethanol
IUPAC Name: 2-prop-2-enoxyethanol
Molecular Formula: C5H10O2
SMILES: C=CCOCCO
Inchi: 1S/C5H10O2/c1-2-4-7-5-3-6/h2,6H,1,3-5H2
Inchi Key: GCYHRYNSUGLLMA-UHFFFAOYSA-N
Cas No: 111-45-5

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8116
Zinc: ZINC1664999
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.92
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 157.00 to 159.00
Vapor Pressure (mmHg@25.00 °C) 0.846
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.181
iLOGP 1.73
XLOGP3 -0.10
WLOGP 0.18
MLOGP 0.08
ESOL Log S -0.15
ESOL Solubility (mg/ml) 72.9
ESOL Solubility (mol/l) 0.714
ESOL Class: esol_class Very soluble
Ali Log S -0.07
Ali Solubility (mg/ml) 87.7
Ali Solubility (mol/l) 0.86
Ali Class Very soluble
Silicos-IT LogSw -0.63
Silicos-IT Solubility (mg/ml) 23.9
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.404
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.891
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