(Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetic acid

Introduction

CAS No. :	65872-41-5	MDL No. :	MFCD00071528
Formula :	C6H7N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	201.20	Pubchem ID :	-
Synonyms :		Chemical Name :	(Z)-2-(2-Aminothiazol-4-yl)-2-(methoxyimino)acetic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.64
TPSA :	126.04 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.93
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	0.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.5 mg/ml ; 0.0174 mol/l
Class :	Very soluble
Log S (Ali) :	-3.16
Solubility :	0.138 mg/ml ; 0.000687 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	58.6 mg/ml ; 0.291 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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