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Clioquinol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Clioquinol
IUPAC Name: 5-chloro-7-iodoquinolin-8-ol
Molecular Formula: C9H5ClINO
SMILES: C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1
Inchi: 1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H
Inchi Key: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Cas No: 130-26-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 2788
Zinc: ZINC6409735
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 305.50
Mass (g/mol) 304.91
Molar Refractivity 61.49
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) 178.5
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.198
iLOGP 1.93
XLOGP3 3.53
WLOGP 3.20
MLOGP 2.60
ESOL Log S -4.53
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -3.91
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.68
Silicos-IT Solubility (mg/ml) 0.01
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) -5.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.964
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.898
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 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