Z-Lys(Tfa)-OH

Introduction

CAS No. :	14905-30-7	MDL No. :	MFCD00270524
Formula :	C16H19F3N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJWAGCTWJDRZLH-LBPRGKRZSA-N
M.W :	376.33	Pubchem ID :	11728511
Synonyms :		Chemical Name :	Z-Lys(Tfa)-OH

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	84.11
TPSA :	104.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	2.57
Log Po/w (WLOGP) :	3.32
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.24
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.295 mg/ml ; 0.000785 mol/l
Class :	Soluble
Log S (Ali) :	-4.42
Solubility :	0.0144 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0145 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

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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