4-(1-Methylpiperidin-4-yl)aniline

Introduction

CAS No. :	454482-12-3	MDL No. :	MFCD06804550
Formula :	C12H18N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BNYVBWBKNDWCQW-UHFFFAOYSA-N
M.W :	190.29	Pubchem ID :	21959529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.54
TPSA :	29.26 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.728 mg/ml ; 0.00382 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.68 mg/ml ; 0.00883 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.228 mg/ml ; 0.0012 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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

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