1-(Pyrimidin-2-yl)piperidin-3-amine

Introduction

CAS No. :	1146290-25-6	MDL No. :	MFCD11858051
Formula :	C9H14N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPGDLXLANFEESO-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	45075105
Synonyms :		Chemical Name :	1-(Pyrimidin-2-yl)piperidin-3-amine

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.19
TPSA :	55.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	7.25 mg/ml ; 0.0407 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	18.4 mg/ml ; 0.103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.92 mg/ml ; 0.0164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P310-P312-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3267
Hazard Statements:	H302-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine