4-Phenylpiperidine

Introduction

CAS No. :	771-99-3	MDL No. :	MFCD00006002
Formula :	C11H15N	Boiling Point :	No data available
Linear Structure Formula :	C6H5CH(CH2)4NH	InChI Key :	UTBULQCHEUWJNV-UHFFFAOYSA-N
M.W :	161.24	Pubchem ID :	69873
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.24
TPSA :	12.03 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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.33

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.361 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.839 mg/ml ; 0.0052 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.041 mg/ml ; 0.000254 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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