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

Introduction

CAS No. :	161798-02-3	MDL No. :	MFCD15144699
Formula :	C14H12N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WTMZFYPEMMFHPR-UHFFFAOYSA-N
M.W :	288.32	Pubchem ID :	135627703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	75.34
TPSA :	111.45 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	0.96
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0314 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (Ali) :	-5.5
Solubility :	0.000906 mg/ml ; 0.00000314 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0188 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.04

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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