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Methoxsalen

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methoxsalen
IUPAC Name: 9-methoxyfuro[3,2-g]chromen-7-one
Molecular Formula: C12H8O4
SMILES: COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
Inchi: 1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Inchi Key: QXKHYNVANLEOEG-UHFFFAOYSA-N
Cas No: 298-81-7

Functional Group

Drug Likeness

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

Cross References

PubChem: 4114
Zinc: ZINC2548959
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.19
Mass (g/mol) 216.042
Molar Refractivity 58.75
Net Charge
HBD
HBA 4
Rt Bonds 1
Rings 3
TPSA 52.58
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 13
Melting Point (°C) 146.00 to 148.00
Boiling Point (°C@760.00mm Hg) 414.00 to 415.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 2.548
iLOGP 2.22
XLOGP3 2.00
WLOGP 2.55
MLOGP 1.18
ESOL Log S -2.98
ESOL Solubility (mg/ml) 0.229
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.73
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.63
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.705
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.757
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
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