70406-92-7|Ethyl 2-((6-amino-2,3-dichlorobenzyl)amino)acetate

Introduction

CAS No. :	70406-92-7	MDL No. :	MFCD08063815
Formula :	C11H14Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXKCDDOGWWCMAO-UHFFFAOYSA-N
M.W :	277.15	Pubchem ID :	9814186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.15
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.61
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.208 mg/ml ; 0.000751 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0547 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00679 mg/ml ; 0.0000245 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.94

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P272-P280-P281-P302+P352-P308+P313-P333+P313-P321-P363-P405-P501	UN#:	2811
Hazard Statements:	H317-H341-H350	Packing Group:	Ⅲ
GHS Pictogram:

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