3-(Dodecyldimethylammonio)propane-1-sulfonate

Introduction

CAS No. :	14933-08-5	MDL No. :	MFCD00036909
Formula :	C17H37NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZWSFJTYBVKZNK-UHFFFAOYSA-N
M.W :	335.55	Pubchem ID :	84703
Synonyms :		Chemical Name :	3-(Dodecyldimethylammonio)propane-1-sulfonate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	15
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	94.89
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.82
Log Po/w (XLOGP3) :	5.11
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0238 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000197 mg/ml ; 0.000000587 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.08
Solubility :	0.000277 mg/ml ; 0.000000824 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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