4-((4-Iodobenzyl)oxy)piperidine hydrochloride

Introduction

CAS No. :	1220034-88-7	MDL No. :	MFCD13561219
Formula :	C12H17ClINO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LEJCCLJVMDYJMK-UHFFFAOYSA-N
M.W :	353.63	Pubchem ID :	53409954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.81
TPSA :	21.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	3.52
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0283 mg/ml ; 0.0000801 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.27
Solubility :	0.191 mg/ml ; 0.000541 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.68
Solubility :	0.00735 mg/ml ; 0.0000208 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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