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2,4-Di-tert-butylphenol

Odors

Receptor Interaction

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

General Information

Common Name: 2,4-Di-tert-butylphenol
IUPAC Name: 2,4-ditert-butylphenol
Molecular Formula: C14H22O
SMILES: CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Inchi: 1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
Inchi Key: ICKWICRCANNIBI-UHFFFAOYSA-N
Cas No: 96-76-4

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 7311
Zinc: ZINC1081075
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.32
Mass (g/mol) 206.167
Molar Refractivity 67.01
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 56.00 to 57.00
Boiling Point (°C@760.00mm Hg) 263.00 to 264.00
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 3.987
iLOGP 3.08
XLOGP3 5.19
WLOGP 3.99
MLOGP 3.87
ESOL Log S -4.55
ESOL Solubility (mg/ml) 0.006
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.36
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.25
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.902
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.54
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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