trans-4-((R)-1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride

Introduction

CAS No. :	129830-38-2	MDL No. :
Formula :	C14H23Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	320.26	Pubchem ID :	-
Synonyms :	Y-27632 (hydrochloride);Y-27632 2HCl	Chemical Name :	trans-4-((R)-1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.72
TPSA :	68.01 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.13 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0758 mg/ml ; 0.000237 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.155 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.89

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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