Ethyl 2-((4-chlorophenyl)amino)thiazole-4-carboxylate

Introduction

CAS No. :	165682-93-9	MDL No. :	MFCD08166530
Formula :	C12H11ClN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULUBAPWNHROTEU-UHFFFAOYSA-N
M.W :	282.75	Pubchem ID :	53428670
Synonyms :		Chemical Name :	Ethyl 2-((4-chlorophenyl)amino)thiazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.17
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.75
TPSA :	79.46 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	3.72
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.24
Solubility :	0.0162 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.38
Solubility :	0.00118 mg/ml ; 0.00000416 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00312 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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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