Sodium 3-(allyloxy)-2-hydroxypropane-1-sulfonate

Introduction

CAS No. :	52556-42-0	MDL No. :	MFCD00080396
Formula :	C6H11NaO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJGJYOBXQLCLRG-UHFFFAOYSA-M
M.W :	218.20	Pubchem ID :	23677323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.41
TPSA :	95.04 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-6.28
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	-1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.16
Solubility :	151.0 mg/ml ; 0.691 mol/l
Class :	Very soluble
Log S (Ali) :	-0.5
Solubility :	69.2 mg/ml ; 0.317 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	170.0 mg/ml ; 0.778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

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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