3-Amino-4-(2-chlorophenyl)-6-nitroquinolin-2(1H)-one

Introduction

CAS No. :	55198-89-5	MDL No. :	MFCD21337816
Formula :	C15H10ClN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYAWOVGCEQLWHW-UHFFFAOYSA-N
M.W :	315.71	Pubchem ID :	35396728
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.24
TPSA :	104.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0526 mg/ml ; 0.000166 mol/l
Class :	Soluble
Log S (Ali) :	-4.34
Solubility :	0.0143 mg/ml ; 0.0000453 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.74
Solubility :	0.000569 mg/ml ; 0.0000018 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P280-P301+P312+P330-P308+P313-P273	UN#:	2811
Hazard Statements:	H302-H360-H412	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