1,1'-((((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-

Introduction

CAS No. :	1472795-20-2	MDL No. :	MFCD28133395
Formula :	C30H37ClN8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXDIRJCYNAWBOS-UHFFFAOYSA-N
M.W :	609.12	Pubchem ID :	72547474
Synonyms :		Chemical Name :	1,1'-((((5-Chloropyrimidine-2,4-diyl)bis(azanediyl))bis(3-methoxy-4,1-phenylene))bis(piperazine-4,1-diyl))bis(ethan-1-one)

Physicochemical Properties

Num. heavy atoms :	43
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.4
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	181.65
TPSA :	115.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.86
Log Po/w (XLOGP3) :	3.31
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.69

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00271 mg/ml ; 0.00000445 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.41
Solubility :	0.00237 mg/ml ; 0.0000039 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.0000159 mg/ml ; 0.0000000261 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

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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