868-14-4 Potassium (2R,3R)-3-carboxy-2,3-dihydroxypropanoate

Introduction

CAS No. :	868-14-4	MDL No. :	MFCD00065392
Formula :	C4H5KO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KYKNRZGSIGMXFH-UHFFFAOYSA-M
M.W :	188.18	Pubchem ID :	23666342
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	25.27
TPSA :	117.89 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.89
Log Po/w (XLOGP3) :	-1.88
Log Po/w (WLOGP) :	-3.46
Log Po/w (MLOGP) :	-2.18
Log Po/w (SILICOS-IT) :	-1.88
Consensus Log Po/w :	-3.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.38
Solubility :	447.0 mg/ml ; 2.38 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.08
Solubility :	158.0 mg/ml ; 0.839 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.44
Solubility :	52300.0 mg/ml ; 278.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.78

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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