3-(Hexadecyldimethylammonio)propane-1-sulfonate

Introduction

CAS No. :	2281-11-0	MDL No. :	MFCD00036911
Formula :	C21H45NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TUBRCQBRKJXJEA-UHFFFAOYSA-N
M.W :	391.65	Pubchem ID :	92176
Synonyms :	Sulfobetaine-16	Chemical Name :	3-(Hexadecyldimethylammonio)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	19
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.12
TPSA :	65.58 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) :	-3.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.27
Log Po/w (XLOGP3) :	7.27
Log Po/w (WLOGP) :	6.56
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	5.32
Consensus Log Po/w :	4.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.59
Solubility :	0.000997 mg/ml ; 0.00000254 mol/l
Class :	Moderately soluble
Log S (Ali) :	-8.47
Solubility :	0.00000132 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.66
Solubility :	0.00000855 mg/ml ; 0.0000000218 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

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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