147769-93-5 (S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine

Introduction

CAS No. :	147769-93-5	MDL No. :	MFCD03839861
Formula :	C16H26N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CARYLRSDNWJCJV-HNNXBMFYSA-N
M.W :	246.39	Pubchem ID :	10514609
Synonyms :		Chemical Name :	(S)-3-Methyl-1-(2-(piperidin-1-yl)phenyl)butan-1-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	82.79
TPSA :	29.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.02
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.0717 mg/ml ; 0.000291 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0422 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0222 mg/ml ; 0.0000902 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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