4-Iodo-2,6-dimethylaniline hydrochloride

Introduction

CAS No. :	138385-59-8	MDL No. :	MFCD19442006
Formula :	C8H11ClIN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBJAHWCOSKIEGP-UHFFFAOYSA-N
M.W :	283.54	Pubchem ID :	57348210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.46
TPSA :	26.02 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) :	-5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.42
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0198 mg/ml ; 0.0000698 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.65
Solubility :	0.064 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0483 mg/ml ; 0.00017 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P305+P351+P338-P312-P330-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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