3-Iodo-4-methylaniline

Introduction

CAS No. :	35944-64-0	MDL No. :	MFCD00047843
Formula :	C7H8IN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RRUDMHNAMZFNEK-UHFFFAOYSA-N
M.W :	233.05	Pubchem ID :	118889
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.53
TPSA :	26.02 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.177 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.15 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0965 mg/ml ; 0.000414 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P280-P301+P310-P305+P351+P338	UN#:	2923
Hazard Statements:	H301-H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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