4-Bromo-2-chloro-1-nitrobenzene

Introduction

CAS No. :	89465-97-4	MDL No. :	MFCD11848538
Formula :	C6H3BrClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWRNVDWDFCINEY-UHFFFAOYSA-N
M.W :	236.45	Pubchem ID :	22280606
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.97
TPSA :	45.82 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	3.01
Log Po/w (MLOGP) :	3.04
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0573 mg/ml ; 0.000242 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.041 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.132 mg/ml ; 0.000558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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