4-Iodo-2-nitroaniline

Introduction

CAS No. :	20691-72-9	MDL No. :	MFCD06808526
Formula :	C6H5IN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	264.02	Pubchem ID :	-
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 :	1.0
Molar Refractivity :	52.39
TPSA :	71.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.79
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.15 mg/ml ; 0.000569 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.101 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.12 mg/ml ; 0.00426 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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