1254058-34-8|3-Methoxy-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

Introduction

CAS No. :	1254058-34-8	MDL No. :	MFCD28129029
Formula :	C17H28N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JHPDGTZPYTWLTG-UHFFFAOYSA-N
M.W :	304.43	Pubchem ID :	68014035
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.65
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	102.33
TPSA :	44.97 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.92
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	0.93
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.453 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-2.3
Solubility :	1.52 mg/ml ; 0.005 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.465 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.93

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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