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Tripropylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Tripropylamine
IUPAC Name: N,N-dipropylpropan-1-amine
Molecular Formula: C9H21N
SMILES: CCCN(CCC)CCC
Inchi: 1S/C9H21N/c1-4-7-10(8-5-2)9-6-3/h4-9H2,1-3H3
Inchi Key: YFTHZRPMJXBUME-UHFFFAOYSA-N
Cas No: 102-69-2

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 7616
Zinc: ZINC1632621
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.27
Mass (g/mol) 143.167
Molar Refractivity 48.27
Net Charge 1
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 3.24
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -94.00 to -92.00
Boiling Point (°C@760.00mm Hg) 156.00 to 158.00
Vapor Pressure (mmHg@25.00 °C) 2.663
Vapor Density (Air =1) 4.9
Fraction Csp3 1.00
LogP 2.518
iLOGP 3.01
XLOGP3 2.79
WLOGP 2.52
MLOGP 2.54
ESOL Log S -2.09
ESOL Solubility (mg/ml) 1.16
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.44
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.78
Silicos-IT Solubility (mg/ml) 0.24
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) -5.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.095
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.844
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