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

Introduction

CAS No. :	146986-50-7	MDL No. :	MFCD03093855
Formula :	C14H21N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IDDDVXIUIXWAGJ-DDSAHXNVSA-N
M.W :	247.34	Pubchem ID :	9901617
Synonyms :		Chemical Name :	trans-4-((R)-1-Aminoethyl)-N-(pyridin-4-yl)cyclohexanecarboxamide

Physicochemical Properties

Num. heavy atoms :	18
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 :	72.79
TPSA :	68.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.75 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	2.68 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.12 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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