(S)-2-Amino-4-((4-chlorobenzyl)amino)-1-(piperidin-1-yl)butan-1-one dihydrochloride

Introduction

CAS No. :	697797-51-6	MDL No. :	MFCD27937768
Formula :	C16H26Cl3N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWXMOQGMIWZNPR-CKUXDGONSA-N
M.W :	382.76	Pubchem ID :	24757888
Synonyms :	UAMC 0039 (hydrochloride);UAMC00039 dihydrochloride;UAMC00039, UAMC 00039, UAMC-00039, UAMC 00039 dihydrochloride, UAMC 00039 2HCl	Chemical Name :	(S)-2-Amino-4-((4-chlorobenzyl)amino)-1-(piperidin-1-yl)butan-1-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	104.02
TPSA :	58.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.35
Log Po/w (SILICOS-IT) :	2.69
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0338 mg/ml ; 0.0000882 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0214 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.63
Solubility :	0.00906 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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