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Calcium pyrophosphate

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: Calcium pyrophosphate
IUPAC Name: dicalcium;phosphonato phosphate
Molecular Formula: Ca2P2O7
SMILES: [O-]P(=O)([O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2]
Inchi: 1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
Inchi Key: JUNWLZAGQLJVLR-UHFFFAOYSA-J
Cas No: 7790-76-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 24632
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.10
Mass (g/mol) 253.837
Molar Refractivity 19.04
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 155.23
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 1353
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP
iLOGP 2.42
XLOGP3 2.95
WLOGP 2.36
MLOGP 2.30
ESOL Log S -2.59
ESOL Solubility (mg/ml) 0.398
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.04
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.49
Silicos-IT Solubility (mg/ml) 5.05
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) -5.15
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.465
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 4.86
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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