5-Iodo-1,2,3-trimethoxybenzene

Introduction

CAS No. :	25245-29-8	MDL No. :	MFCD01318153
Formula :	C9H11IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWPMQXOVTMABLF-UHFFFAOYSA-N
M.W :	294.09	Pubchem ID :	298133
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.64
TPSA :	27.69 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.14
Solubility :	0.215 mg/ml ; 0.000731 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.4 mg/ml ; 0.00476 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0558 mg/ml ; 0.00019 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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