Ethyl 4-cyclopropylthiazole-2-carboxylate

Introduction

CAS No. :	439692-05-4	MDL No. :	MFCD11656780
Formula :	C9H11NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WIYBXTNEMTVQBH-UHFFFAOYSA-N
M.W :	197.25	Pubchem ID :	53393420
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.67
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.08
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.796 mg/ml ; 0.00404 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.148 mg/ml ; 0.000749 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.38
Solubility :	0.824 mg/ml ; 0.00418 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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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