959795-70-1|4-(4-(4-Methylpiperazin-1-yl)piperidin-1-yl)aniline

Introduction

CAS No. :	959795-70-1	MDL No. :	MFCD22493476
Formula :	C16H26N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MSPNKVDLRJIFRZ-UHFFFAOYSA-N
M.W :	274.40	Pubchem ID :	58015748
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	95.84
TPSA :	35.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	0.35
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.492 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.99 mg/ml ; 0.00727 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.548 mg/ml ; 0.002 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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