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Benzcurine iodide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Benzcurine iodide
IUPAC Name: 2-[2,3-bis[2-(triethylazaniumyl)ethoxy]phenoxy]ethyl-triethylazanium;iodide
Molecular Formula: C30H60N3O3+3
SMILES: CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-]
Inchi: 1S/C30H60N3O3.HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;/h19-21H,10-18,22-27H2,1-9H3;1H/q+3;/p-1
Inchi Key: SHCUVJVACNVUPK-UHFFFAOYSA-M
Cas No: 65-29-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5458167
Zinc: ZINC3830882
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.07
Mass (g/mol) 637.368
Molar Refractivity 23.32
Net Charge 3
HBD 2
HBA 6
Rt Bonds 3
Rings 1
TPSA 120.72
Hetero Atoms 6
Heavy Atoms 10
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 0.50
LogP 5.453
iLOGP -0.42
XLOGP3 -1.88
WLOGP -4.79
MLOGP -2.18
ESOL Log S 0.62
ESOL Solubility (mg/ml) 623
ESOL Solubility (mol/l) 4.21
ESOL Class: esol_class Highly soluble
Ali Log S -0.14
Ali Solubility (mg/ml) 108
Ali Solubility (mol/l) 0.73
Ali Class Very soluble
Silicos-IT LogSw 2.44
Silicos-IT Solubility (mg/ml) 41200
Silicos-IT Solubility (mol/l) 278
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.54
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.524
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.98
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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