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Cayston

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Cayston
IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
Molecular Formula: C13H17N5O8S2
SMILES: C[C@H]1[C@@H](C(=O)N1S(=O)(=O)O)NC(=O)/C(=N/OC(C)(C)C(=O)O)/C2=CSC(=N2)N
Inchi: 1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8+/t5-,7-/m0/s1
Inchi Key: WZPBZJONDBGPKJ-IYZXUIDESA-N
Cas No: 78110-38-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5459211
Zinc: ZINC3830264
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 9.01
Mass (g/mol) 435.052
Molar Refractivity
Net Charge -2
HBD 1
HBA 4
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 15
Heavy Atoms 1
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP -1.172
iLOGP 0.40
XLOGP3 -3.69
WLOGP -4.12
MLOGP -4.64
ESOL Log S 1.84
ESOL Solubility (mg/ml) 10200
ESOL Solubility (mol/l) 69.6
ESOL Class: esol_class Highly soluble
Ali Log S 2.01
Ali Solubility (mg/ml) 15000
Ali Solubility (mol/l) 103
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1140
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.81
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.919
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
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