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4-Tert-Butylphenol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Tert-Butylphenol
IUPAC Name: 4-tert-butylphenol
Molecular Formula: C10H14O
SMILES: CC(C)(C)C1=CC=C(C=C1)O
Inchi: 1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
Inchi Key: QHPQWRBYOIRBIT-UHFFFAOYSA-N
Cas No: 98-54-4

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 7393
Zinc: ZINC1666982
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 47.74
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 98
Boiling Point (°C@760.00mm Hg) 237
Vapor Pressure (mmHg@25.00 °C) 0.0381
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.69
iLOGP 2.05
XLOGP3 3.31
WLOGP 2.69
MLOGP 2.76
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.096
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.41
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.01
Silicos-IT Solubility (mg/ml) 0.15
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.863
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.175
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