2-(2-Formamidothiazol-4-yl)acetic acid

Introduction

CAS No. :	75890-68-5	MDL No. :	MFCD06658944
Formula :	C6H6N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MXBRIEOXXKWWCE-UHFFFAOYSA-N
M.W :	186.19	Pubchem ID :	11286886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.55
TPSA :	107.53 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	17.8 mg/ml ; 0.0955 mol/l
Class :	Very soluble
Log S (Ali) :	-1.78
Solubility :	3.1 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	15.7 mg/ml ; 0.0843 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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