Potassium hydrogen phthalate

Introduction

CAS No. :	877-24-7	MDL No. :	MFCD00013070
Formula :	C8H5KO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWZKICVEHNUQTL-UHFFFAOYSA-M
M.W :	204.22	Pubchem ID :	23676735
Synonyms :		Chemical Name :	Potassium hydrogen phthalate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.42
TPSA :	77.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.87
Log Po/w (XLOGP3) :	0.73
Log Po/w (WLOGP) :	-0.25
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	-0.72

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.42 mg/ml ; 0.0168 mol/l
Class :	Very soluble
Log S (Ali) :	-1.93
Solubility :	2.37 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	14.9 mg/ml ; 0.0729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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