Z-Lys(Boc)-OH.DCHA

Introduction

CAS No. :	2212-76-2	MDL No. :	MFCD00038269
Formula :	C31H51N3O6	Boiling Point :	-
Linear Structure Formula :	C19H28N2O6·C12H23N	InChI Key :	VTDLJMATIHSOTR-RSAXXLAASA-N
M.W :	561.75	Pubchem ID :	6451374
Synonyms :		Chemical Name :	Z-Lys(Boc)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	16
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	158.22
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	6.4
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	6.15
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	4.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00732 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.33
Solubility :	0.000265 mg/ml ; 0.000000471 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-4.47
Solubility :	0.0189 mg/ml ; 0.0000336 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.87

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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