Calcium 3-acetamidopropane-1-sulfonate

Introduction

CAS No. :	77337-73-6	MDL No. :	MFCD00886588
Formula :	C10H20CaN2O8S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUVGWDNTAWHSKI-UHFFFAOYSA-L
M.W :	400.48	Pubchem ID :	155434
Synonyms :	Calcium N-acetylhomotaurinate;Acamprosate (calcium salt);N-acetyl Homotaurine;N-acetyl Homotaurinate	Chemical Name :	Calcium 3-acetamidopropane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.67
TPSA :	189.36 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) :	-10.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-47.38
Log Po/w (XLOGP3) :	-2.43
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	-0.92
Consensus Log Po/w :	-10.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.13
Solubility :	295.0 mg/ml ; 0.738 mol/l
Class :	Very soluble
Log S (Ali) :	-1.01
Solubility :	39.5 mg/ml ; 0.0986 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	59.0 mg/ml ; 0.147 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

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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