(S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropyl 4-methylbenzenesulfonate

Introduction

CAS No. :	141403-49-8	MDL No. :	MFCD22571764
Formula :	C21H27NO5S	Boiling Point :	-
Linear Structure Formula :	C14H20NO3SO2C7H7	InChI Key :	RQWPOWPOCHOWOX-SFHVURJKSA-N
M.W :	405.51	Pubchem ID :	11069512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	108.24
TPSA :	90.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.7
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	4.92
Log Po/w (MLOGP) :	3.59
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.72
Solubility :	0.00772 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.9
Solubility :	0.000505 mg/ml ; 0.00000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.69
Solubility :	0.000082 mg/ml ; 0.000000202 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

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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