Sodium 2-((4-formylphenyl)(methyl)amino)ethanesulfonate

Introduction

CAS No. :	56405-41-5	MDL No. :	MFCD30729995
Formula :	C10H12NNaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDZKGUNWVIAGNM-UHFFFAOYSA-M
M.W :	265.26	Pubchem ID :	23690083
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.53
TPSA :	85.89 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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.26
Log Po/w (XLOGP3) :	0.39
Log Po/w (WLOGP) :	1.56
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.78 mg/ml ; 0.0218 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	4.61 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	1.54 mg/ml ; 0.00581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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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