H-D-Leu-OBzl.TosOH

Introduction

CAS No. :	17664-93-6	MDL No. :	MFCD00066116
Formula :	C20H27NO5S	Boiling Point :	-
Linear Structure Formula :	C6H13NO2C7H6·C7H7SO3H	InChI Key :	QTQGHKVYLQBJLO-UTONKHPSSA-N
M.W :	393.50	Pubchem ID :	44629929
Synonyms :		Chemical Name :	H-D-Leu-OBzl.TosOH

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	105.51
TPSA :	115.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.23
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	2.96
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.507 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.253 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.151 mg/ml ; 0.000384 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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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