97148-39-5 Ammonium (Z)-2-(furan-2-yl)-2-(methoxyimino)acetate

Introduction

CAS No. :	97148-39-5	MDL No. :	MFCD03791040
Formula :	C7H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	186.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.87
TPSA :	74.86 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) :	-8.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-5.35
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	182.0 mg/ml ; 0.978 mol/l
Class :	Very soluble
Log S (Ali) :	0.64
Solubility :	814.0 mg/ml ; 4.37 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	11.8 mg/ml ; 0.0632 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P240-P241-P280-P370+P378	UN#:	1325
Hazard Statements:	H228	Packing Group:	Ⅲ
GHS Pictogram:

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