2-Hydroxy-4-iodobenzoic acid

Introduction

CAS No. :	16870-28-3	MDL No. :	MFCD00061127
Formula :	C7H5IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQOZVZTUJNRMBV-UHFFFAOYSA-N
M.W :	264.02	Pubchem ID :	72874
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	48.14
TPSA :	57.53 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 :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0318 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0157 mg/ml ; 0.0000595 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.88 mg/ml ; 0.00711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	9
Precautionary Statements:	P264-P270-P273-P280-P301+P312+P330-P302+P352+P312-P305+P351+P338+P310-P391-P405-P501	UN#:	3077
Hazard Statements:	H302-H311-H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

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