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Methylparaben

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methylparaben
IUPAC Name: methyl 4-hydroxybenzoate
Molecular Formula: C8H8O3
SMILES: COC(=O)C1=CC=C(C=C1)O
Inchi: 1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Inchi Key: LXCFILQKKLGQFO-UHFFFAOYSA-N
Cas No: 99-76-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7456
Zinc: ZINC1712
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.15
Mass (g/mol) 152.047
Molar Refractivity 39.74
Net Charge -1
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 125.00 to 128.00
Boiling Point (°C@760.00mm Hg) 275
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.179
iLOGP 1.63
XLOGP3 1.96
WLOGP 1.18
MLOGP 1.32
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.781
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.56
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 2
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.617
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.607
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