Ethyl 2-chloro-5-methylthiazole-4-carboxylate

Introduction

CAS No. :	907545-27-1	MDL No. :	MFCD19443895
Formula :	C7H8ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HPTJVXQXCVATIH-UHFFFAOYSA-N
M.W :	205.66	Pubchem ID :	53302340
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.43
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.18
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	2.87
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.97
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	2.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.03
Solubility :	0.19 mg/ml ; 0.000926 mol/l
Class :	Soluble
Log S (Ali) :	-3.95
Solubility :	0.0233 mg/ml ; 0.000113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.337 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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