4-(4-((Dimethylamino)methyl)-2,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one

Introduction

CAS No. :	1883429-22-8	MDL No. :	MFCD30182324
Formula :	C20H23N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJFSUDWKXGMUKA-UHFFFAOYSA-N
M.W :	353.41	Pubchem ID :	117072549
Synonyms :		Chemical Name :	4-(4-((Dimethylamino)methyl)-2,5-dimethoxyphenyl)-2-methyl-2,7-naphthyridin-1(2H)-one

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	103.16
TPSA :	56.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	3.14
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.323 mg/ml ; 0.000915 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	2.27 mg/ml ; 0.00642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.04
Solubility :	0.000319 mg/ml ; 0.000000904 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310+P330	UN#:	2811
Hazard Statements:	H301	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