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

Alitame hydrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Alitame hydrate
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;pentahydrate
Molecular Formula: C28H60N6O13S2
SMILES: C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O
Inchi: 1S/2C14H25N3O4S.5H2O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;;;;;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;;;;;/m11...../s1
Inchi Key: NUFKRGBSZPCGQB-FLBSXDLDSA-N
Cas No: 99016-42-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 3
Veber Violations 2
Egan Violations 1
Muegge Violations 6

Cross References

PubChem: 20055408
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 752.94
Mass (g/mol) 752.366
Molar Refractivity 186.13
Net Charge
HBD 13
HBA 15
Rt Bonds 16
Rings
TPSA 339.79
Hetero Atoms
Heavy Atoms 49
Aromatic Heavy Atoms 0
Melting Point (°C) 100
Boiling Point (°C@760.00mm Hg) 512.00 to 513.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP
iLOGP 2.53
XLOGP3 -7.66
WLOGP -0.16
MLOGP -4.77
ESOL Log S 1.37
ESOL Solubility (mg/ml) 17800
ESOL Solubility (mol/l) 23.6
ESOL Class: esol_class Highly soluble
Ali Log S 1.26
Ali Solubility (mg/ml) 13800
Ali Solubility (mol/l) 18.3
Ali Class Highly soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 7.63
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) -16.33
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.246
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.47
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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