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Fumaric acid

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Fumaric acid
IUPAC Name: (E)-but-2-enedioic acid
Molecular Formula: C4H4O4
SMILES: C(=C/C(=O)O)C(=O)O
Inchi: 1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
Inchi Key: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Cas No: 110-17-8

Functional Group

Drug Likeness

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

Cross References

PubChem: 444972
Zinc: ZINC3860193
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 267.24
Mass (g/mol) 116.011
Molar Refractivity 61.73
Net Charge -2
HBD 2
HBA 7
Rt Bonds 3
Rings
TPSA 134.07
Hetero Atoms 4
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) 298.00 to 300.00
Boiling Point (°C@760.00mm Hg) 156.00 @ 1.70 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP -0.288
iLOGP 1.55
XLOGP3 0.05
WLOGP -0.52
MLOGP -1.25
ESOL Log S -1.56
ESOL Solubility (mg/ml) 7.29
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.42
Ali Solubility (mg/ml) 1.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 18.4
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.89
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.367
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.307
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