OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Alitame

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Alitame
IUPAC Name: (3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid
Molecular Formula: C14H25N3O4S
SMILES: C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
Inchi: 1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
Inchi Key: IVBOUFAWPCPFTQ-SFYZADRCSA-N
Cas No: 80863-62-3

Functional Group

Drug Likeness

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

Cross References

PubChem: 64763
Zinc: ZINC2020491 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 331.43
Mass (g/mol) 331.157
Molar Refractivity 85.45
Net Charge
HBD 4
HBA 5
Rt Bonds 8
Rings 1
TPSA 146.82
Hetero Atoms 8
Heavy Atoms 22
Aromatic Heavy Atoms 0
Melting Point (°C) 100
Boiling Point (°C@760.00mm Hg) 607.00 to 609.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP 0.082
iLOGP 1.53
XLOGP3 -2.65
WLOGP 0.08
MLOGP -0.27
ESOL Log S 0.30
ESOL Solubility (mg/ml) 665
ESOL Solubility (mol/l) 2.01
ESOL Class: esol_class Highly soluble
Ali Log S 0.12
Ali Solubility (mg/ml) 432
Ali Solubility (mol/l) 1.3
Ali Class Highly soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 3.36
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.20
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.593
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.772
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0