3-Iodo-4-methoxyaniline hydrochloride

Introduction

CAS No. :	261173-06-2	MDL No. :	MFCD07780727
Formula :	C7H9ClINO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SLPNYLFTKXGWMH-UHFFFAOYSA-N
M.W :	285.51	Pubchem ID :	24721225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.02
TPSA :	35.25 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) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0679 mg/ml ; 0.000238 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.253 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.216 mg/ml ; 0.000757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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