2-(2,5-Diaminophenyl)ethanol sulfate

Introduction

CAS No. :	93841-25-9	MDL No. :	MFCD08458357
Formula :	C8H14N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBSLNFWECRRALP-UHFFFAOYSA-N
M.W :	250.27	Pubchem ID :	44558315
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	5.0
Molar Refractivity :	60.41
TPSA :	155.25 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.72
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	43.9 mg/ml ; 0.175 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	7.48 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.9
Solubility :	3.17 mg/ml ; 0.0127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P261-P264-P270-P272-P273-P280-P314-P321-P330-P391-P301+P310-P302+P352-P305+P351+P338-P332+P313-P333+P313-P337+P313-P362+P364-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H317-H320-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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