H-Lys(Z)-OMe.HCl

Introduction

CAS No. :	27894-50-4	MDL No. :	MFCD00034846
Formula :	C15H23ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPNJISLOYQGQTI-ZOWNYOTGSA-N
M.W :	330.81	Pubchem ID :	12935371
Synonyms :	H-Lys(Z)-OMe.HCl	Chemical Name :	H-Lys(Z)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.3
TPSA :	90.65 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) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.66
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.484 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0443 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0398 mg/ml ; 0.00012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

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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