OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Calcium carbonate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Calcium carbonate
IUPAC Name: calcium;carbonate
Molecular Formula: CaCO3
SMILES: C(=O)([O-])[O-].[Ca+2]
Inchi: 1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Inchi Key: VTYYLEPIZMXCLO-UHFFFAOYSA-L
Cas No: 471-34-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10112
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.09
Mass (g/mol) 99.947
Molar Refractivity 6.77
Net Charge
HBD
HBA 3
Rt Bonds 0
Rings
TPSA 63.19
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 800
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.00
XLOGP3 -0.13
WLOGP -2.45
MLOGP -1.60
ESOL Log S -0.38
ESOL Solubility (mg/ml) 41.9
ESOL Solubility (mol/l) 0.418
ESOL Class: esol_class Very soluble
Ali Log S -0.74
Ali Solubility (mg/ml) 18.1
Ali Solubility (mol/l) 0.18
Ali Class Very soluble
Silicos-IT LogSw 1.49
Silicos-IT Solubility (mg/ml) 3090
Silicos-IT Solubility (mol/l) 30.8
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.00
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.529
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.415
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