2-(Benzyloxy)-N-(5-fluoro-2-iodophenyl)acetamide

Introduction

CAS No. :	2044706-54-7	MDL No. :	MFCD30536250
Formula :	C15H13FINO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRDLNCXOTDASHP-UHFFFAOYSA-N
M.W :	385.17	Pubchem ID :	123134792
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	83.81
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.31
Solubility :	0.0188 mg/ml ; 0.0000489 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.71
Solubility :	0.0755 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.63
Solubility :	0.0000907 mg/ml ; 0.000000236 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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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