Ethyl 2-((2,6-dimethylphenyl)amino)-2-oxoacetate

Introduction

CAS No. :	2903-46-0	MDL No. :	MFCD00735403
Formula :	C12H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKILREZHHLCALS-UHFFFAOYSA-N
M.W :	221.25	Pubchem ID :	366750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.59
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.42 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.114 mg/ml ; 0.000515 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0483 mg/ml ; 0.000218 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P273-P301+P312-P305+P351+P338-P314	UN#:	3077
Hazard Statements:	H302-H319-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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