H-D-Lys(Z)-OH

Introduction

CAS No. :	34404-32-5	MDL No. :	MFCD00063120
Formula :	C14H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CKGCFBNYQJDIGS-GFCCVEGCSA-N
M.W :	280.32	Pubchem ID :	1551330
Synonyms :		Chemical Name :	H-D-Lys(Z)-OH

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.01
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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.64
Log Po/w (XLOGP3) :	-1.08
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.46
Solubility :	97.3 mg/ml ; 0.347 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	76.3 mg/ml ; 0.272 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.168 mg/ml ; 0.000598 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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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