4-Bromo-2-iodo-6-nitroaniline

Introduction

CAS No. :	180624-08-2	MDL No. :	MFCD11110560
Formula :	C6H4BrIN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUVSESOKQSEEHQ-UHFFFAOYSA-N
M.W :	342.92	Pubchem ID :	10688709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.09
TPSA :	71.84 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0251 mg/ml ; 0.0000733 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.13
Solubility :	0.0253 mg/ml ; 0.0000739 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.223 mg/ml ; 0.000652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.75

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

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