7-Bromo-3-nitroquinolin-4-amine

Introduction

CAS No. :	1232149-36-8	MDL No. :	MFCD25956853
Formula :	C9H6BrN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCSVAMYXGYIYHC-UHFFFAOYSA-N
M.W :	268.07	Pubchem ID :	91619940
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.67
TPSA :	84.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.5
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.55
Solubility :	0.0747 mg/ml ; 0.000279 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0263 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0713 mg/ml ; 0.000266 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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