Phosphocholine Chloride Calcium Salt Tetrahydrate

Introduction

CAS No. :	4826-71-5	MDL No. :	MFCD00011755
Formula :	C5H13CaClNO4P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICVPTJCCKTXCDT-UHFFFAOYSA-L
M.W :	257.67	Pubchem ID :	20968
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.38
TPSA :	82.23 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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-52.64
Log Po/w (XLOGP3) :	-0.7
Log Po/w (WLOGP) :	-2.32
Log Po/w (MLOGP) :	-4.16
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	-12.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	47.7 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.55
Solubility :	72.3 mg/ml ; 0.281 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.52
Solubility :	78.5 mg/ml ; 0.305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.03

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P261-P280-P305+P351+P338-P308+P313	UN#:	2811
Hazard Statements:	H315-H317-H319-H335-H360	Packing Group:	Ⅲ
GHS Pictogram:

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