(E)-Methyl 2-(methoxyimino)-2-(o-tolyl)acetate

Introduction

CAS No. :	120974-97-2	MDL No. :	MFCD16038452
Formula :	C11H13NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	207.23	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.85
TPSA :	47.89 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) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.57
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.879 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.571 mg/ml ; 0.00276 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.169 mg/ml ; 0.000817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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