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Iodoquinol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Iodoquinol
IUPAC Name: 5,7-diiodoquinolin-8-ol
Molecular Formula: C9H5I2NO
SMILES: C1=CC2=C(C(=C(C=C2I)I)O)N=C1
Inchi: 1S/C9H5I2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Inchi Key: UXZFQZANDVDGMM-UHFFFAOYSA-N
Cas No: 83-73-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 3728
Zinc: ZINC3830942
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 396.95
Mass (g/mol) 396.846
Molar Refractivity 69.20
Net Charge -1
HBD 1
HBA 2
Rt Bonds 0
Rings 2
TPSA 33.12
Hetero Atoms 4
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 210
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.15
iLOGP 2.24
XLOGP3 3.92
WLOGP 3.15
MLOGP 2.87
ESOL Log S -5.34
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.31
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.95
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.99
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.132
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