8-((tert-Butoxycarbonyl)amino)octyl 4-methylbenzenesulfonate

Introduction

CAS No. :	1472656-81-7	MDL No. :	MFCD30829792
Formula :	C20H33NO5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPZRUNAYGFZRQS-UHFFFAOYSA-N
M.W :	399.54	Pubchem ID :	118251925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	14
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.78
TPSA :	90.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.4
Log Po/w (XLOGP3) :	4.79
Log Po/w (WLOGP) :	5.65
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.9
Consensus Log Po/w :	4.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.58
Solubility :	0.0106 mg/ml ; 0.0000266 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.41
Solubility :	0.000154 mg/ml ; 0.000000386 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.56
Solubility :	0.00011 mg/ml ; 0.000000274 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.56

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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