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Butyl phenyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl phenyl ether
IUPAC Name: butoxybenzene
Molecular Formula: C10H14O
SMILES: CCCCOC1=CC=CC=C1
Inchi: 1S/C10H14O/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
Inchi Key: YFNONBGXNFCTMM-UHFFFAOYSA-N
Cas No: 1126-79-0

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 14311
Zinc: ZINC1586758
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 47.36
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) -19.4
Boiling Point (°C@760.00mm Hg) 210
Vapor Pressure (mmHg@25.00 °C) 0.334
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.866
iLOGP 2.58
XLOGP3 3.54
WLOGP 2.87
MLOGP 2.76
ESOL Log S -3.14
ESOL Solubility (mg/ml) 0.109
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.42
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.72
Silicos-IT Solubility (mg/ml) 0.03
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) -4.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.947
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.777
Carcinogenicity (Binary) 0
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