4265-07-0 Potassium 1-carboxyvinyl hydrogenphosphate

Introduction

CAS No. :	4265-07-0	MDL No. :	MFCD00044476
Formula :	C3H4KO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SOSDSEAIODNVPX-UHFFFAOYSA-M
M.W :	206.13	Pubchem ID :	23678879
Synonyms :	Potassium 1-carboxyvinyl hydrogenphosphate;Phosphoenolpyruvic Acid (potassium salt);PEP-K;Phospho(enol)pyruvic acid monopotassium salt	Chemical Name :	Potassium 1-carboxyvinyl hydrogenphosphate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	28.37
TPSA :	116.7 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) :	-8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.08
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	0.13
Log Po/w (MLOGP) :	-1.92
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.25
Solubility :	117.0 mg/ml ; 0.568 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	26.5 mg/ml ; 0.128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.7
Solubility :	10300.0 mg/ml ; 49.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.34

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

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