Ac-Lys(Z)-OH

Introduction

CAS No. :	6367-08-4	MDL No. :	MFCD00136799
Formula :	C16H22N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JYUVJQBGBKAJMS-AWEZNQCLSA-N
M.W :	322.36	Pubchem ID :	460415
Synonyms :		Chemical Name :	Ac-Lys(Z)-OH

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.92
TPSA :	104.73 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	1.52
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.59
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	2.27 mg/ml ; 0.00703 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.179 mg/ml ; 0.000556 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0362 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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