926-39-6 2-Aminoethyl hydrogen sulfate

Introduction

CAS No. :	926-39-6	MDL No. :	MFCD00008179
Formula :	C2H7NO4S	Boiling Point :	No data available
Linear Structure Formula :	H2NCH2CH2OSO3H	InChI Key :	WSYUEVRAMDSJKL-UHFFFAOYSA-N
M.W :	141.15	Pubchem ID :	70223
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	26.06
TPSA :	98.0 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) :	-10.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.04
Log Po/w (XLOGP3) :	-4.06
Log Po/w (WLOGP) :	-0.15
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	-1.51

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.04
Solubility :	15500.0 mg/ml ; 110.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.6
Solubility :	56700.0 mg/ml ; 402.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.6
Solubility :	568.0 mg/ml ; 4.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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