H-Leu-Lys(Z)-OH

Introduction

CAS No. :	34990-61-9	MDL No. :	MFCD30345531
Formula :	C20H31N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLDHNTHWLUFXHK-IRXDYDNUSA-N
M.W :	393.48	Pubchem ID :	121596127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	105.86
TPSA :	130.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.44
Solubility :	14.2 mg/ml ; 0.0362 mol/l
Class :	Very soluble
Log S (Ali) :	-2.29
Solubility :	2.03 mg/ml ; 0.00517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.0146 mg/ml ; 0.0000372 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.8

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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