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Phenolphthalein

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenolphthalein
IUPAC Name: 3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
Molecular Formula: C20H14O4
SMILES: C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
Inchi: 1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
Inchi Key: KJFMBFZCATUALV-UHFFFAOYSA-N
Cas No: 77-09-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 4764
Zinc: ZINC3831317
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 318.32
Mass (g/mol) 318.089
Molar Refractivity 88.67
Net Charge
HBD 2
HBA 4
Rt Bonds 2
Rings 4
TPSA 66.76
Hetero Atoms 4
Heavy Atoms 24
Aromatic Heavy Atoms 18
Melting Point (°C) 262.5
Boiling Point (°C@760.00mm Hg) 557.79
Vapor Pressure (mmHg@25.00 °C) 6.7
Vapor Density (Air =1)
Fraction Csp3 0.05
LogP 3.56
iLOGP 2.13
XLOGP3 2.41
WLOGP 3.45
MLOGP 3.05
ESOL Log S -3.75
ESOL Solubility (mg/ml) 0.056
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.45
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -6.43
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -6.53
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.986
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.666
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 0
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0