3,8-Dibromo-6-nitroquinoline

Introduction

CAS No. :	696611-46-8	MDL No. :	MFCD27923801
Formula :	C9H4Br2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IPAXEFNOGMMLJV-UHFFFAOYSA-N
M.W :	331.95	Pubchem ID :	21923125
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 :	0.0
Molar Refractivity :	65.97
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.0113 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.31
Solubility :	0.0162 mg/ml ; 0.0000487 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.00581 mg/ml ; 0.0000175 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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