2-Iodo-3-methoxyaniline

Introduction

CAS No. :	98991-09-4	MDL No. :	MFCD11848601
Formula :	C7H8INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIYUYGHVCASWTR-UHFFFAOYSA-N
M.W :	249.05	Pubchem ID :	13541358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	50.06
TPSA :	35.25 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.29 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.5 mg/ml ; 0.006 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.188 mg/ml ; 0.000757 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

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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