1-Benzyl-3-phenoxypiperidine

Introduction

CAS No. :	136421-63-1	MDL No. :	MFCD16659836
Formula :	C18H21NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKJBWZQGCAPMGQ-UHFFFAOYSA-N
M.W :	267.37	Pubchem ID :	19776688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.15
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.98
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	3.28
Log Po/w (SILICOS-IT) :	3.58
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.19
Solubility :	0.0175 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0305 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000747 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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