1-Iodo-3,5-dimethoxybenzene

Introduction

CAS No. :	25245-27-6	MDL No. :	MFCD08729270
Formula :	C8H9IO2	Boiling Point :	-
Linear Structure Formula :	CH3OC6H3(OCH3)I	InChI Key :	MMOMUEFLZAHIAZ-UHFFFAOYSA-N
M.W :	264.06	Pubchem ID :	640179
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.14
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.123 mg/ml ; 0.000468 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.755 mg/ml ; 0.00286 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0656 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

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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