Ethyl 2-(4-(tert-butoxycarbonyl)piperazin-1-yl)thiazole-4-carboxylate

Introduction

CAS No. :	867065-53-0	MDL No. :	MFCD08445626
Formula :	C15H23N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJUXJZFRSYXDIL-UHFFFAOYSA-N
M.W :	341.43	Pubchem ID :	53418800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	95.4
TPSA :	100.21 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) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.82
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	2.13
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.169 mg/ml ; 0.000494 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0144 mg/ml ; 0.0000422 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	1.29 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.62

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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