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Sesone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sesone
IUPAC Name: sodium;2-(2,4-dichlorophenoxy)ethyl sulfate
Molecular Formula: C8H7Cl2NaO5S
SMILES: C1=CC(=C(C=C1Cl)Cl)OCCOS(=O)(=O)[O-].[Na+]
Inchi: 1S/C8H8Cl2O5S.Na/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13;/h1-2,5H,3-4H2,(H,11,12,13);/q;+1/p-1
Inchi Key: KISFEBPWFCGRGN-UHFFFAOYSA-M
Cas No: 136-78-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 23690431
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 309.10
Mass (g/mol) 307.929
Molar Refractivity 57.53
Net Charge
HBD
HBA 5
Rt Bonds 5
Rings
TPSA 84.04
Hetero Atoms
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 245 Decomposes
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP
iLOGP -8.87
XLOGP3 2.61
WLOGP 2.93
MLOGP 1.66
ESOL Log S -3.33
ESOL Solubility (mg/ml) 0.144
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.02
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.17
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.804
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.056
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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