Boc-Lys(Boc)-OH.DCHA

Introduction

CAS No. :	15098-69-8	MDL No. :	MFCD00038892
Formula :	C28H53N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRLHJTYAMCGERD-MERQFXBCSA-N
M.W :	527.74	Pubchem ID :	12017189
Synonyms :		Chemical Name :	Boc-Lys(Boc)-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	15
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	148.2
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.9
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	5.9
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	3.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.026 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.8
Solubility :	0.000841 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.862 mg/ml ; 0.00163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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