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Kaolin

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Kaolin
IUPAC Name: oxo-oxoalumanyloxy-[oxo(oxoalumanyloxy)silyl]oxysilane;dihydrate
Molecular Formula: Al2H4O9Si2
SMILES: O.O.O=[Al]O[Si](=O)O[Si](=O)O[Al]=O
Inchi: 1S/2Al.O5Si2.2H2O.2O/c;;1-6(2)5-7(3)4;;;;/h;;;2*1H2;;/q2*+1;-2;;;;
Inchi Key: NLYAJNPCOHFWQQ-UHFFFAOYSA-N
Cas No: 1332-58-7

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 56841936
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.16
Mass (g/mol) 257.902
Molar Refractivity 23.60
Net Charge
HBD 4
HBA 10
Rt Bonds 6
Rings
TPSA 114.43
Hetero Atoms
Heavy Atoms 13
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 0.60
LogP
iLOGP -40.79
XLOGP3 -7.20
WLOGP -4.14
MLOGP -6.22
ESOL Log S 3.16
ESOL Solubility (mg/ml) 484000
ESOL Solubility (mol/l) 1460
ESOL Class: esol_class Highly soluble
Ali Log S 3.58
Ali Solubility (mg/ml) 1250000
Ali Solubility (mol/l) 3760
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 2600
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -13.44
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.093
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0