Sodium 3-(cyclohexylamino)propane-1-sulfonate

Introduction

CAS No. :	105140-23-6	MDL No. :	MFCD00269798
Formula :	C9H18NNaO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFIDLTODXGXBFM-UHFFFAOYSA-M
M.W :	243.30	Pubchem ID :	23666801
Synonyms :		Chemical Name :	Sodium 3-(cyclohexylamino)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.75
TPSA :	77.61 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) :	-8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.59
Log Po/w (XLOGP3) :	-1.43
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	-1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	186.0 mg/ml ; 0.763 mol/l
Class :	Very soluble
Log S (Ali) :	0.3
Solubility :	489.0 mg/ml ; 2.01 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.94
Solubility :	2.79 mg/ml ; 0.0115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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