(E)-Ethyl 2-cyano-2-(hydroxyimino)acetate

Introduction

CAS No. :	56503-39-0	MDL No. :	MFCD00002112
Formula :	C5H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	142.11	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.6
TPSA :	82.68 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.13
Log Po/w (XLOGP3) :	1.32
Log Po/w (WLOGP) :	-0.1
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.28 mg/ml ; 0.0442 mol/l
Class :	Very soluble
Log S (Ali) :	-2.66
Solubility :	0.313 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.06
Solubility :	163.0 mg/ml ; 1.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P240-P210-P241-P280-P370+P378-P501-P261-P270-P271-P264-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	2926
Hazard Statements:	H228-H301+H311+H331-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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