Chloroquine phosphate

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Chloroquine phosphate
IUPAC Name: 4-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
Molecular Formula: C18H32ClN3O8P2
SMILES: CCN(CC)CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl.OP(=O)(O)O.OP(=O)(O)O
Inchi: 1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)
Inchi Key: QKICWELGRMTQCR-UHFFFAOYSA-N
Cas No: 50-63-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 64927
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 515.86
Mass (g/mol) 515.135
Molar Refractivity 125.94
Net Charge
HBD 7
HBA 10
Rt Bonds 8
Rings
TPSA 203.30
Hetero Atoms
Heavy Atoms 32
Aromatic Heavy Atoms 10
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP 1.34
XLOGP3 -1.83
WLOGP 2.76
MLOGP -0.10
ESOL Log S -1.59
ESOL Solubility (mg/ml) 13.3
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.92
Ali Solubility (mg/ml) 6.18
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -6.92
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -10.75
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.062
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 3.198
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0