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Prohexadione-Calcium

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Prohexadione-Calcium
IUPAC Name: calcium;4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate
Molecular Formula: C10H10CaO5
SMILES: CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2]
Inchi: 1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2
Inchi Key: NLKUPINTOLSSLD-UHFFFAOYSA-L
Cas No: 127277-53-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 12001831
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 250.26
Mass (g/mol) 250.015
Molar Refractivity 47.45
Net Charge
HBD
HBA 5
Rt Bonds 2
Rings
TPSA 97.33
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) >360
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -37.18
XLOGP3 2.06
WLOGP -0.62
MLOGP -0.67
ESOL Log S -2.56
ESOL Solubility (mg/ml) 0.693
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.73
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 47.5
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.36
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.309
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.791
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