(R)-2-((6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitri

Introduction

CAS No. :	850649-61-5	MDL No. :	MFCD09833196
Formula :	C18H21N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSBOMTDTBDDKMP-OAHLLOKOSA-N
M.W :	339.39	Pubchem ID :	11450633
Synonyms :	SYR-322 free base;SYR 322	Chemical Name :	(R)-2-((6-(3-Aminopiperidin-1-yl)-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.39
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.84
TPSA :	97.05 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.89
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	1.21 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	2.35 mg/ml ; 0.00692 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.165 mg/ml ; 0.000485 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.51

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:

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