N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

Introduction

CAS No. :	1790895-25-8	MDL No. :	MFCD30742989
Formula :	C19H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NXKBPGZQDHACPZ-UHFFFAOYSA-N
M.W :	336.34	Pubchem ID :	110694558
Synonyms :		Chemical Name :	N-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.16
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	94.55
TPSA :	69.56 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.158 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (Ali) :	-2.87
Solubility :	0.454 mg/ml ; 0.00135 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.69
Solubility :	0.000688 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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