70753-61-6 Calcium (2R,3S)-2,3,4-trihydroxybutanoate

Introduction

CAS No. :	70753-61-6	MDL No. :	MFCD00077882
Formula :	C8H14CaO10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	310.27	Pubchem ID :	-
Synonyms :		Chemical Name :	Calcium (2R,3S)-2,3,4-trihydroxybutanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	6
Num. H-bond acceptors :	10.0
Num. H-bond donors :	6.0
Molar Refractivity :	49.31
TPSA :	201.64 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) :	-11.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-35.52
Log Po/w (XLOGP3) :	-4.26
Log Po/w (WLOGP) :	-7.1
Log Po/w (MLOGP) :	-3.84
Log Po/w (SILICOS-IT) :	-1.58
Consensus Log Po/w :	-10.46

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.32
Solubility :	6420.0 mg/ml ; 20.7 mol/l
Class :	Highly soluble
Log S (Ali) :	0.63
Solubility :	1340.0 mg/ml ; 4.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.0
Solubility :	31000.0 mg/ml ; 100.0 mol/l
Class :	Highly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.57

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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