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Bromosulfophthalein

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Bromosulfophthalein
IUPAC Name: 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate
Molecular Formula: C20H8Br4O10S2-2
SMILES: C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O
Inchi: 1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2
Inchi Key: OHTXTCNTQJFRIG-UHFFFAOYSA-L
Cas No: _

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 2
Egan Violations 1
Muegge Violations 6

Cross References

PubChem: 3533588
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 806.93
Mass (g/mol) 787.629
Molar Refractivity 192.17
Net Charge
HBD 8
HBA 19
Rt Bonds 28
Rings 4
TPSA 263.37
Hetero Atoms
Heavy Atoms 55
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 1.00
LogP
iLOGP 5.18
XLOGP3 -3.00
WLOGP -2.16
MLOGP -5.10
ESOL Log S -1.10
ESOL Solubility (mg/ml) 63.4
ESOL Solubility (mol/l) 0.079
ESOL Class: esol_class Very soluble
Ali Log S -1.97
Ali Solubility (mg/ml) 8.67
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw 0.18
Silicos-IT Solubility (mg/ml) 1220
Silicos-IT Solubility (mol/l) 1.51
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.35
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 1.234
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.928
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 1
OCT1 inhibitor 0
OCT2 inhibitor 0