5-Nitro-2-(piperidin-1-yl)aniline

Introduction

CAS No. :	5367-58-8	MDL No. :	MFCD00852821
Formula :	C11H15N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DMIMWGHYIPFAIF-UHFFFAOYSA-N
M.W :	221.26	Pubchem ID :	2760238
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.12
TPSA :	75.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	0.9
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.504 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.126 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.56 mg/ml ; 0.00706 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

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

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