N-(4-Iodophenyl)acetamide

Introduction

CAS No. :	622-50-4	MDL No. :	MFCD00016352
Formula :	C8H8INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SIULLDWIXYYVCU-UHFFFAOYSA-N
M.W :	261.06	Pubchem ID :	12147
Synonyms :		Chemical Name :	N-(4-Iodophenyl)acetamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.47
TPSA :	29.1 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.42
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.44
Solubility :	0.0953 mg/ml ; 0.000365 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.277 mg/ml ; 0.00106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0477 mg/ml ; 0.000183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.52

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

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