2-Methyl-5-phenylthiazole-4-carboxylic acid

Introduction

CAS No. :	13743-09-4	MDL No. :	MFCD04178838
Formula :	C11H9NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IUPHMHDVSPSLME-UHFFFAOYSA-N
M.W :	219.26	Pubchem ID :	943535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.48
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.0837 mg/ml ; 0.000382 mol/l
Class :	Soluble
Log S (Ali) :	-4.18
Solubility :	0.0146 mg/ml ; 0.0000666 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0578 mg/ml ; 0.000264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

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

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