4-Amino-2-iodophenol

Introduction

CAS No. :	89640-51-7	MDL No. :	MFCD06656564
Formula :	C6H6INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUGSDWSSHLBVST-UHFFFAOYSA-N
M.W :	235.02	Pubchem ID :	13774763
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.59
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.408 mg/ml ; 0.00174 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.78 mg/ml ; 0.00758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.891 mg/ml ; 0.00379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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