723281-72-9|6-Bromo-4-chloro-3-nitroquinoline

Introduction

CAS No. :	723281-72-9	MDL No. :	MFCD09909913
Formula :	C9H4BrClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHKPVEMMXJCWGP-UHFFFAOYSA-N
M.W :	287.50	Pubchem ID :	21984128
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 :	63.28
TPSA :	58.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.56
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	1.54
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0202 mg/ml ; 0.0000701 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.25
Solubility :	0.0162 mg/ml ; 0.0000562 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00823 mg/ml ; 0.0000286 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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