ZK200775

Introduction

CAS No. :	161605-73-8	MDL No. :	MFCD07364000
Formula :	C14H15F3N3O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WZMQMKNCWDCCMT-UHFFFAOYSA-N
M.W :	409.25	Pubchem ID :	208953
Synonyms :	ZK200775;MPQX	Chemical Name :	ZK200775

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.43
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	91.81
TPSA :	134.67 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) :	-9.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	1.3
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	0.58
Consensus Log Po/w :	0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	3.32 mg/ml ; 0.0081 mol/l
Class :	Soluble
Log S (Ali) :	-1.89
Solubility :	5.25 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	1.08 mg/ml ; 0.00265 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.39

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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