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Iopamidol

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Iopamidol
IUPAC Name: 1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular Formula: C17H22I3N3O8
SMILES: C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
Inchi: 1S/C17H22I3N3O8/c1-6(28)15(29)23-14-12(19)9(16(30)21-7(2-24)3-25)11(18)10(13(14)20)17(31)22-8(4-26)5-27/h6-8,24-28H,2-5H2,1H3,(H,21,30)(H,22,31)(H,23,29)/t6-/m0/s1
Inchi Key: XQZXYNRDCRIARQ-LURJTMIESA-N
Cas No: 60166-93-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 65492
Zinc: ZINC3830947
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 777.09
Mass (g/mol) 776.854
Molar Refractivity 134.74
Net Charge
HBD 8
HBA 8
Rt Bonds 13
Rings 1
TPSA 188.45
Hetero Atoms 14
Heavy Atoms 31
Aromatic Heavy Atoms 6
Melting Point (°C) Decomposes at about 300 without melting
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 1.33X10-30
Vapor Density (Air =1)
Fraction Csp3 0.47
LogP -1.014
iLOGP 0.65
XLOGP3 -2.42
WLOGP -1.21
MLOGP -0.20
ESOL Log S -2.42
ESOL Solubility (mg/ml) 2.96
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -1.00
Ali Solubility (mg/ml) 78.2
Ali Solubility (mol/l) 0.1
Ali Class Very soluble
Silicos-IT LogSw -3.96
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -12.76
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.241
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.644
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0