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

Introduction

CAS No. :	102601-34-3	MDL No. :	MFCD00070063
Formula :	C9H18NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GGPORGHJKBOGDV-UHFFFAOYSA-M
M.W :	259.30	Pubchem ID :	25000353
Synonyms :		Chemical Name :	Sodium 3-(cyclohexylamino)-2-hydroxypropane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.91
TPSA :	97.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.57
Log Po/w (XLOGP3) :	-2.41
Log Po/w (WLOGP) :	0.9
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.4
Solubility :	652.0 mg/ml ; 2.52 mol/l
Class :	Highly soluble
Log S (Ali) :	0.9
Solubility :	2040.0 mg/ml ; 7.85 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.01
Solubility :	25.4 mg/ml ; 0.0979 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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