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CID 16211544

Odors

No information available

Receptor Interaction

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

General Information

Common Name: CID 16211544
IUPAC Name: calcium;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoate
Molecular Formula: C12H22O12
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Ca+2]
Inchi: 1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;/m11./s1
Inchi Key: RHEMCSSAABKPLI-SQCCMBKESA-L
Cas No: 110638-68-1

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 2
Egan Violations 1
Muegge Violations 6

Cross References

PubChem: 16211544
Zinc: ZINC4215172
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 754.65
Mass (g/mol) 754.169
Molar Refractivity 137.96
Net Charge
HBD 16
HBA 24
Rt Bonds 16
Rings 1
TPSA 440.86
Hetero Atoms 12
Heavy Atoms 49
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP -5.669
iLOGP -32.66
XLOGP3 -9.92
WLOGP -14.01
MLOGP -9.58
ESOL Log S 2.79
ESOL Solubility (mg/ml) 462000
ESOL Solubility (mol/l) 612
ESOL Class: esol_class Highly soluble
Ali Log S 1.48
Ali Solubility (mg/ml) 23000
Ali Solubility (mol/l) 30.5
Ali Class Highly soluble
Silicos-IT LogSw 4.67
Silicos-IT Solubility (mg/ml) 35300000
Silicos-IT Solubility (mol/l) 46800
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -17.95
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.38
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.37
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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