Ethyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate

Introduction

CAS No. :	72850-52-3	MDL No. :	MFCD02956778
Formula :	C7H5ClF3NO2S	Boiling Point :	-
Linear Structure Formula :	C3NSCF3ClCOOCH2CH3	InChI Key :	RLZUPBSTNNZDDH-UHFFFAOYSA-N
M.W :	259.63	Pubchem ID :	1235240
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.21
TPSA :	67.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	4.14
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	3.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0702 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-4.49
Solubility :	0.0085 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.136 mg/ml ; 0.000524 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.81

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

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