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2H-Pyran

Odors

Receptor Interaction

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

General Information

Common Name: 2H-Pyran
IUPAC Name: 2H-pyran
Molecular Formula: C5H6O
SMILES: C1C=CC=CO1
Inchi: 1S/C5H6O/c1-2-4-6-5-3-1/h1-4H,5H2
Inchi Key: MGADZUXDNSDTHW-UHFFFAOYSA-N
Cas No: 31441-32-4

Functional Group

Pyran

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 186148
Zinc: ZINC5133332
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 82.10
Mass (g/mol) 82.042
Molar Refractivity 24.17
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 1.087
iLOGP 1.64
XLOGP3 1.13
WLOGP 1.09
MLOGP 0.51
ESOL Log S -1.06
ESOL Solubility (mg/ml) 7.14
ESOL Solubility (mol/l) 0.087
ESOL Class: esol_class Very soluble
Ali Log S -0.92
Ali Solubility (mg/ml) 9.92
Ali Solubility (mol/l) 0.12
Ali Class Very soluble
Silicos-IT LogSw 0.04
Silicos-IT Solubility (mg/ml) 90.6
Silicos-IT Solubility (mol/l) 1.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.108
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.073
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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