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Aluminum

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aluminum
IUPAC Name: aluminum
Molecular Formula: Al
SMILES: [Al]
Inchi: 1S/Al
Inchi Key: XAGFODPZIPBFFR-UHFFFAOYSA-N
Cas No: 7429-90-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 5359268
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.18
Mass (g/mol) 26.982
Molar Refractivity 46.67
Net Charge
HBD 2
HBA 5
Rt Bonds 6
Rings
TPSA 103.58
Hetero Atoms
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 660
Boiling Point (°C@760.00mm Hg) 2327
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP
iLOGP -0.30
XLOGP3 0.59
WLOGP -0.64
MLOGP -1.22
ESOL Log S -1.04
ESOL Solubility (mg/ml) 17.9
ESOL Solubility (mol/l) 0.09
ESOL Class: esol_class Very soluble
Ali Log S -2.34
Ali Solubility (mg/ml) 0.91
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.98
Silicos-IT Solubility (mg/ml) 20.5
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.09
Bioavailability Score 0.55
Caco2
Human Intestinal Absorption
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis
Acute Oral Toxicity
Carcinogenicity (Binary)
Carcinogenicity (Trinary) null
Eye Irritation
Hepatotoxicity
Androgen Receptor Binding
Aromatase Binding
Estrogen Receptor Binding
Glucocorticoid Receptor Binding
Thyroid Receptor Binding
BRCP inhibitor
BSEP inhibitor
OATP1B1 inhibitor
OATP1B3 inhibitor
OATP2B1 inhibitor
OCT1 inhibitor
OCT2 inhibitor