2-((4-Chlorophenyl)(piperidin-4-yloxy)methyl)pyridine 4-nitrobenzoate

Introduction

CAS No. :	161558-45-8	MDL No. :	MFCD19105231
Formula :	C24H24ClN3O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UQSUJCNJGVBZCU-UHFFFAOYSA-N
M.W :	469.92	Pubchem ID :	70700323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.25
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.65
TPSA :	117.27 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.79
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	3.91
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0461 mg/ml ; 0.0000981 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.07
Solubility :	0.0401 mg/ml ; 0.0000854 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.14
Solubility :	0.000337 mg/ml ; 0.000000718 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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