4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid

Introduction

CAS No. :	134676-67-8	MDL No. :	MFCD03426523
Formula :	C10H17NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VJGKMSGPYQNGGK-UHFFFAOYSA-N
M.W :	247.31	Pubchem ID :	2760619
Synonyms :		Chemical Name :	4-(tert-Butoxycarbonyl)thiomorpholine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.96
TPSA :	92.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.57 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-2.69
Solubility :	0.505 mg/ml ; 0.00204 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.48
Solubility :	81.0 mg/ml ; 0.327 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

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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