3-(Dimethyl(octadecyl)ammonio)propane-1-sulfonate

Introduction

CAS No. :	13177-41-8	MDL No. :	MFCD00043218
Formula :	C23H49NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIROHOMJLWMERM-UHFFFAOYSA-N
M.W :	419.71	Pubchem ID :	83205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	21
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.73
TPSA :	65.58 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-2.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.16
Log Po/w (XLOGP3) :	8.36
Log Po/w (WLOGP) :	7.34
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	6.19
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.32
Solubility :	0.0002 mg/ml ; 0.000000475 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.6
Solubility :	0.000000105 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.0000015 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.29

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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