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Resorcinol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 6.0 mg/L

General Information

Common Name: Resorcinol
IUPAC Name: benzene-1,3-diol
Molecular Formula: C6H6O2
SMILES: C1=CC(=CC(=C1)O)O
Inchi: 1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
Inchi Key: GHMLBKRAJCXXBS-UHFFFAOYSA-N
Cas No: 108-46-3

Functional Group

Phenol

Drug Likeness

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

Cross References

PubChem: 5054
Zinc: ZINC2028
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.11
Mass (g/mol) 110.037
Molar Refractivity 30.49
Net Charge
HBD 2
HBA 2
Rt Bonds 0
Rings 1
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 110.00 to 112.00
Boiling Point (°C@760.00mm Hg) 281.00 to 281.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1) 3.8
Fraction Csp3 0.00
LogP 1.098
iLOGP 0.96
XLOGP3 0.80
WLOGP 1.10
MLOGP 0.79
ESOL Log S -1.58
ESOL Solubility (mg/ml) 2.88
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.23
Ali Solubility (mg/ml) 6.47
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -1.18
Silicos-IT Solubility (mg/ml) 7.21
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.423
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 2.499
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