Z-Lys(Boc)-ONp

Introduction

CAS No. :	2212-69-3	MDL No. :	MFCD00076963
Formula :	C25H31N3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBMRVOHLFIZDDV-NRFANRHFSA-N
M.W :	501.53	Pubchem ID :	13503265
Synonyms :

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	17
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	133.12
TPSA :	148.78 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.94
Log Po/w (XLOGP3) :	4.56
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	3.39

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00567 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.41
Solubility :	0.0000196 mg/ml ; 0.0000000391 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.57
Solubility :	0.000136 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.15

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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