Methyl 2,2-diethoxyacetimidate

Introduction

CAS No. :	76742-48-8	MDL No. :	MFCD12031316
Formula :	C7H15NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YKOUABZEDZDJEY-UHFFFAOYSA-N
M.W :	161.20	Pubchem ID :	17874536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.61
TPSA :	51.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	0.81
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	17.9 mg/ml ; 0.111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	5.41 mg/ml ; 0.0336 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	10.1 mg/ml ; 0.0625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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