4-Iodo-2,6-dimethylphenol

Introduction

CAS No. :	10570-67-9	MDL No. :	MFCD00094415
Formula :	C8H9IO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HUUNIMCCAGNBDF-UHFFFAOYSA-N
M.W :	248.06	Pubchem ID :	555318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.11
TPSA :	20.23 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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.17
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	3.03
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.81

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0468 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.193 mg/ml ; 0.000776 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0696 mg/ml ; 0.000281 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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