Ethyl 2-(3-formyl-4-hydroxyphenyl)-4-methylthiazole-5-carboxylate

Introduction

CAS No. :	161798-01-2	MDL No. :	MFCD13194810
Formula :	C14H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NJRGQNNSIAFIJC-UHFFFAOYSA-N
M.W :	291.32	Pubchem ID :	135404723
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.01
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	2.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0508 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (Ali) :	-5.1
Solubility :	0.0023 mg/ml ; 0.0000079 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0261 mg/ml ; 0.0000897 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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