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Thiophene-2-carbaldehyde

Odors

Receptor Interaction

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

General Information

Common Name: Thiophene-2-carbaldehyde
IUPAC Name: thiophene-2-carbaldehyde
Molecular Formula: C5H4OS
SMILES: C1=CSC(=C1)C=O
Inchi: 1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
Inchi Key: CNUDBTRUORMMPA-UHFFFAOYSA-N
Cas No: 98-03-3

Functional Group

Cyclic
S-compounds

Drug Likeness

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

Cross References

PubChem: 7364
Zinc: ZINC158751
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.15
Mass (g/mol) 111.998
Molar Refractivity 29.71
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 45.31
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 198
Vapor Pressure (mmHg@25.00 °C) 0.368
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.561
iLOGP 1.40
XLOGP3 1.02
WLOGP 1.56
MLOGP 0.37
ESOL Log S -1.64
ESOL Solubility (mg/ml) 2.57
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.56
Ali Solubility (mg/ml) 3.08
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 3.12
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.545
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.021
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