N-(2-Hydroxy-3-(piperidin-1-yl)propoxy)nicotinimidamide dihydrochloride

Introduction

CAS No. :	66611-37-8	MDL No. :	MFCD21603901
Formula :	C14H24Cl2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	351.27	Pubchem ID :	-
Synonyms :	BGP-15 2HCl	Chemical Name :	N-(2-Hydroxy-3-(piperidin-1-yl)propoxy)nicotinimidamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.93
TPSA :	81.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.279 mg/ml ; 0.000795 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.118 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.426 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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