2-(2-(4-Chlorophenyl)thiazol-4-yl)acetic acid

Introduction

CAS No. :	17969-20-9	MDL No. :	MFCD00721754
Formula :	C11H8ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APBSKHYXXKHJFK-UHFFFAOYSA-N
M.W :	253.71	Pubchem ID :	28858
Synonyms :		Chemical Name :	2-(2-(4-Chlorophenyl)thiazol-4-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.1
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.74
Log Po/w (WLOGP) :	3.09
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	2.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.45
Solubility :	0.09 mg/ml ; 0.000355 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0231 mg/ml ; 0.0000909 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0156 mg/ml ; 0.0000617 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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