(Z)-2-(2-((tert-Butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoic acid

Introduction

CAS No. :	86978-24-7	MDL No. :	MFCD08458237
Formula :	C13H18N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIXNSLABECPEMI-VURMDHGXSA-N
M.W :	298.36	Pubchem ID :	10334852
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.46
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.64
TPSA :	116.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	2.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.247 mg/ml ; 0.000827 mol/l
Class :	Soluble
Log S (Ali) :	-4.75
Solubility :	0.00527 mg/ml ; 0.0000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.963 mg/ml ; 0.00323 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

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

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