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Diethylamine

Odors

Receptor Interaction

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

General Information

Common Name: Diethylamine
IUPAC Name: N-ethylethanamine
Molecular Formula: C4H11N
SMILES: CCNCC
Inchi: 1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
Inchi Key: HPNMFZURTQLUMO-UHFFFAOYSA-N
Cas No: 109-89-7

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 8021
Zinc: ZINC1661184
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 73.14
Mass (g/mol) 73.089
Molar Refractivity 24.14
Net Charge 1
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 12.03
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -5.00 to -4.50
Boiling Point (°C@760.00mm Hg) 55.00 to 58.00
Vapor Pressure (mmHg@25.00 °C) 237
Vapor Density (Air =1) 2.5
Fraction Csp3 1.00
LogP 0.616
iLOGP 1.82
XLOGP3 0.58
WLOGP 0.62
MLOGP 0.75
ESOL Log S -0.53
ESOL Solubility (mg/ml) 21.7
ESOL Solubility (mol/l) 0.297
ESOL Class: esol_class Very soluble
Ali Log S -0.41
Ali Solubility (mg/ml) 28.7
Ali Solubility (mol/l) 0.39
Ali Class Very soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 3.06
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.602
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.951
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