(R)-1-(5-Chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea

Introduction

CAS No. :	217645-70-0	MDL No. :	MFCD09859709
Formula :	C21H24ClFN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQYASZNUFDVMFH-CQSZACIVSA-N
M.W :	434.89	Pubchem ID :	512282
Synonyms :	ZK-811752;BAY 865047;SH T 04268H	Chemical Name :	(R)-1-(5-Chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.35
TPSA :	87.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0583 mg/ml ; 0.000134 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0454 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000723 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.33

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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