2-Phenylthiazole-5-carboxylic acid

Introduction

CAS No. :	10058-38-5	MDL No. :	MFCD07376773
Formula :	C10H7NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LCALUFNLWHYTKX-UHFFFAOYSA-N
M.W :	205.23	Pubchem ID :	139087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.51
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	2.51
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.156 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0356 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.132 mg/ml ; 0.000644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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