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Phenethylamine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Phenethylamine
IUPAC Name: 2-phenylethanamine
Molecular Formula: C8H11N
SMILES: C1=CC=C(C=C1)CCN
Inchi: 1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Inchi Key:
Cas No: 64-04-0

Functional Group

Amines

Drug Likeness

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

Cross References

PubChem: 1001
Zinc: ZINC6579654
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.18
Mass (g/mol) 121.089
Molar Refractivity 38.92
Net Charge 1
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 26.02
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -60
Boiling Point (°C@760.00mm Hg) 194.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 0.398
Vapor Density (Air =1) 4.18
Fraction Csp3 0.25
LogP 1.188
iLOGP 1.72
XLOGP3 1.41
WLOGP 1.19
MLOGP 1.87
ESOL Log S -1.84
ESOL Solubility (mg/ml) 1.75
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 3.33
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.19
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.351
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.004
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 1