H-Lys(Aloc)-OH

Introduction

CAS No. :	6298-03-9	MDL No. :	MFCD00237142
Formula :	C10H18N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JMZPOGGPUVRZMI-QMMMGPOBSA-N
M.W :	230.26	Pubchem ID :	6994019
Synonyms :		Chemical Name :	H-Lys(Aloc)-OH

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	58.66
TPSA :	101.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	-1.21
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	-0.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.15
Solubility :	329.0 mg/ml ; 1.43 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.43
Solubility :	85.5 mg/ml ; 0.371 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	15.9 mg/ml ; 0.0689 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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