2-((3-Amino-4-methoxyphenyl)amino)ethanol

Introduction

CAS No. :	83763-47-7	MDL No. :	MFCD10566418
Formula :	C9H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SBUMIGFDXJIPLE-UHFFFAOYSA-N
M.W :	182.22	Pubchem ID :	3019283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.61
TPSA :	67.51 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.33
Log Po/w (SILICOS-IT) :	0.52
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.38
Solubility :	7.58 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	5.52 mg/ml ; 0.0303 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.644 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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