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Potassium dihydrogen phosphate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Potassium dihydrogen phosphate
IUPAC Name: potassium;dihydrogen phosphate
Molecular Formula: KH2PO4
SMILES: OP(=O)(O)[O-].[K+]
Inchi: 1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1
Inchi Key: GNSKLFRGEWLPPA-UHFFFAOYSA-M
Cas No: 7778-77-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 516951
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 82.03
Mass (g/mol) 135.933
Molar Refractivity 11.56
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 40.13
Hetero Atoms
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 253
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -5.74
XLOGP3 -0.21
WLOGP -1.24
MLOGP -0.49
ESOL Log S -0.22
ESOL Solubility (mg/ml) 49.9
ESOL Solubility (mol/l) 0.608
ESOL Class: esol_class Very soluble
Ali Log S -0.18
Ali Solubility (mg/ml) 54.7
Ali Solubility (mol/l) 0.67
Ali Class Very soluble
Silicos-IT LogSw 0.53
Silicos-IT Solubility (mg/ml) 281
Silicos-IT Solubility (mol/l) 3.42
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -6.95
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.988
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.877
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