Calcium 2-hydroxypropanoate pentahydrate

Introduction

CAS No. :	5743-47-5	MDL No. :	MFCD00150987
Formula :	C6H20CaO11	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HPVJXNNKHRNBOY-UHFFFAOYSA-L
M.W :	308.29	Pubchem ID :	165341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	11.0
Num. H-bond donors :	7.0
Molar Refractivity :	50.29
TPSA :	166.87 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 :	No
Log Kp (skin permeation) :	-10.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-15.41
Log Po/w (XLOGP3) :	-3.55
Log Po/w (WLOGP) :	-4.09
Log Po/w (MLOGP) :	-5.29
Log Po/w (SILICOS-IT) :	-0.8
Consensus Log Po/w :	-5.83

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.62
Solubility :	1280.0 mg/ml ; 4.14 mol/l
Class :	Highly soluble
Log S (Ali) :	0.63
Solubility :	1310.0 mg/ml ; 4.25 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.98
Solubility :	2960.0 mg/ml ; 9.62 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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

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