Dodecylp-toluenesulfonate

Introduction

CAS No. :	10157-76-3	MDL No. :	MFCD00041919
Formula :	C19H32O3S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO3C12H25	InChI Key :	QHKNLARMWXIVSM-UHFFFAOYSA-N
M.W :	340.52	Pubchem ID :	82417
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	13
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.46
TPSA :	51.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.63
Log Po/w (XLOGP3) :	7.03
Log Po/w (WLOGP) :	6.7
Log Po/w (MLOGP) :	4.73
Log Po/w (SILICOS-IT) :	5.42
Consensus Log Po/w :	5.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000656 mg/ml ; 0.00000193 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.93
Solubility :	0.00000397 mg/ml ; 0.0000000117 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.26
Solubility :	0.0000188 mg/ml ; 0.0000000553 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.44

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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