3-(Dimethylamino)-4-iodophenol

Introduction

CAS No. :	1243344-64-0	MDL No. :	MFCD16998045
Formula :	C8H10INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUYOYKYVVWZVMQ-UHFFFAOYSA-N
M.W :	263.08	Pubchem ID :	68240724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.39
TPSA :	23.47 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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.137 mg/ml ; 0.000521 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.887 mg/ml ; 0.00337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.89
Solubility :	0.342 mg/ml ; 0.0013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.85

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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