Calcium 2,3-dihydroxypropyl phosphate

Introduction

CAS No. :	27214-00-2	MDL No. :	MFCD00042643
Formula :	C3H7CaO6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWIRHXNCFWGFJE-UHFFFAOYSA-L
M.W :	210.14	Pubchem ID :	120096
Synonyms :		Chemical Name :	Calcium 2,3-dihydroxypropyl phosphate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.87
TPSA :	122.69 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-22.91
Log Po/w (XLOGP3) :	-2.86
Log Po/w (WLOGP) :	-0.67
Log Po/w (MLOGP) :	-2.53
Log Po/w (SILICOS-IT) :	-1.39
Consensus Log Po/w :	-6.07

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.92
Solubility :	1760.0 mg/ml ; 8.37 mol/l
Class :	Highly soluble
Log S (Ali) :	0.84
Solubility :	1450.0 mg/ml ; 6.92 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.81
Solubility :	13500.0 mg/ml ; 64.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338	UN#:	1759
Hazard Statements:	H315-H318	Packing Group:	Ⅲ
GHS Pictogram:

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