1-(4-Nitrophenyl)piperidine

Introduction

CAS No. :	6574-15-8	MDL No. :	MFCD00023662
Formula :	C11H14N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGPLAXFUDTWHRS-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	81049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.71
TPSA :	49.06 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.095 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0224 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.64 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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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