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Citropten

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Citropten
IUPAC Name: 5,7-dimethoxychromen-2-one
Molecular Formula: C11H10O4
SMILES: COC1=CC(=C2C=CC(=O)OC2=C1)OC
Inchi: 1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3
Inchi Key: NXJCRELRQHZBQA-UHFFFAOYSA-N
Cas No: 487-06-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 2775
Zinc: ZINC57754
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.19
Mass (g/mol) 206.058
Molar Refractivity 55.47
Net Charge
HBD
HBA 4
Rt Bonds 2
Rings 2
TPSA 48.67
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 10
Melting Point (°C) 146.00 to 147.00
Boiling Point (°C@760.00mm Hg) 388.14
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 1.81
iLOGP 2.45
XLOGP3 1.85
WLOGP 1.81
MLOGP 1.05
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.467
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.49
Ali Solubility (mg/ml) 0.66
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.87
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) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.019
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.755
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0