4-Iodo-2-methoxyphenol

Introduction

CAS No. :	203861-62-5	MDL No. :	MFCD08061924
Formula :	C7H7IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJXYWMSTOWBZHC-UHFFFAOYSA-N
M.W :	250.03	Pubchem ID :	10106127
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.67
TPSA :	29.46 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.85
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.291 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	2.03 mg/ml ; 0.00814 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.311 mg/ml ; 0.00124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.18

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P273-P280-P301+P310+P330-P305+P351+P338+P310-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H318-H411	Packing Group:	Ⅲ
GHS Pictogram:

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