2-Iodo-N-phenylacetamide

Introduction

CAS No. :	7212-28-4	MDL No. :	MFCD16170501
Formula :	C8H8INO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXNAWCUIZOCJNG-UHFFFAOYSA-N
M.W :	261.06	Pubchem ID :	11207703
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.72
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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.404 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	2.32 mg/ml ; 0.00889 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0459 mg/ml ; 0.000176 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.54

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

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