2-((tert-Butoxycarbonyl)amino)ethyl 4-methylbenzenesulfonate

Introduction

CAS No. :	158690-56-3	MDL No. :	MFCD07776965
Formula :	C14H21NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OWNIGLWHXOENAA-UHFFFAOYSA-N
M.W :	315.39	Pubchem ID :	10781634
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.94
TPSA :	90.08 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.389 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.8
Solubility :	0.0502 mg/ml ; 0.000159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.19
Solubility :	0.0202 mg/ml ; 0.0000641 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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