Calcium 2-(trimethylammonio)ethyl phosphate chloride tetrahydrate

Introduction

CAS No. :	72556-74-2	MDL No. :	MFCD00149983
Formula :	C5H21CaClNO8P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGULOZKZZMBGFX-UHFFFAOYSA-L
M.W :	329.73	Pubchem ID :	16219816
Synonyms :	Phosphocholine chloride calcium salt tetrahydrate	Chemical Name :	Calcium 2-(trimethylammonio)ethyl phosphate chloride tetrahydrate

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	55.58
TPSA :	119.15 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) :	-10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-54.71
Log Po/w (XLOGP3) :	-2.59
Log Po/w (WLOGP) :	-2.57
Log Po/w (MLOGP) :	-7.34
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	-13.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.01
Solubility :	338.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (Ali) :	0.63
Solubility :	1420.0 mg/ml ; 4.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	100.0 mg/ml ; 0.305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.44

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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