2-Methoxy-5-nitroquinoline

Introduction

CAS No. :	77738-80-8	MDL No. :	MFCD28338622
Formula :	C10H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYZGSVMHIRDDAO-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	21948893
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.06
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.15
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.303 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.123 mg/ml ; 0.000603 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.124 mg/ml ; 0.00061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H302+H312+H332-H350	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