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1,1,3-Triethoxypropane

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 1,1,3-Triethoxypropane
IUPAC Name: 1,1,3-triethoxypropane
Molecular Formula: C9H20O3
SMILES: CCOCCC(OCC)OCC
Inchi: 1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3
Inchi Key: LGICWIVABSMSDK-UHFFFAOYSA-N
Cas No: 7789-92-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 24624
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.25
Mass (g/mol) 176.141
Molar Refractivity 48.63
Net Charge
HBD
HBA 3
Rt Bonds 8
Rings
TPSA 27.69
Hetero Atoms
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 53
Boiling Point (°C@760.00mm Hg) 185
Vapor Pressure (mmHg@25.00 °C) 0.976
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP
iLOGP 3.00
XLOGP3 1.40
WLOGP 1.81
MLOGP 1.14
ESOL Log S -1.29
ESOL Solubility (mg/ml) 9.11
ESOL Solubility (mol/l) 0.052
ESOL Class: esol_class Very soluble
Ali Log S -1.59
Ali Solubility (mg/ml) 4.58
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.33
Silicos-IT Solubility (mg/ml) 0.82
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) -6.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.658
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.57
Carcinogenicity (Binary) 1
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