N-(5-Fluoro-2-iodophenyl)acetamide

Introduction

CAS No. :	1173707-01-1	MDL No. :	MFCD28405559
Formula :	C8H7FINO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FMFGDBLACCCBID-UHFFFAOYSA-N
M.W :	279.05	Pubchem ID :	118798256
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.43
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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.58
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	2.76
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.439 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-1.8
Solubility :	4.4 mg/ml ; 0.0158 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0271 mg/ml ; 0.0000973 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.73

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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