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cis-Aconitic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: cis-Aconitic acid
IUPAC Name: (Z)-prop-1-ene-1,2,3-tricarboxylic acid
Molecular Formula: C6H6O6
SMILES: C(/C(=C/C(=O)O)/C(=O)O)C(=O)O
Inchi: 1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1-
Inchi Key: GTZCVFVGUGFEME-IWQZZHSRSA-N
Cas No: 585-84-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 643757
Zinc: ZINC3860972
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 246.19
Mass (g/mol) 174.016
Molar Refractivity 53.07
Net Charge -3
HBD 3
HBA 6
Rt Bonds 2
Rings
TPSA 104.55
Hetero Atoms 6
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C) 122
Boiling Point (°C@760.00mm Hg) 542.00 to 543.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP -0.443
iLOGP 0.85
XLOGP3 -1.16
WLOGP -1.59
MLOGP -0.62
ESOL Log S -0.76
ESOL Solubility (mg/ml) 42.3
ESOL Solubility (mol/l) 0.172
ESOL Class: esol_class Very soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 70.5
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw -0.34
Silicos-IT Solubility (mg/ml) 113
Silicos-IT Solubility (mol/l) 0.46
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.63
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.351
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.46
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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