N,N-Dimethylpyridin-4-amine 4-methylbenzenesulfonate

Introduction

CAS No. :	91944-64-8	MDL No. :	MFCD25372259
Formula :	C14H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OAOSXODRWGDDCV-UHFFFAOYSA-N
M.W :	294.37	Pubchem ID :	11781380
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.21
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.71
TPSA :	78.88 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	2.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.168 mg/ml ; 0.000571 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.15 mg/ml ; 0.000509 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.09
Solubility :	2.4 mg/ml ; 0.00815 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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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