2,6-Difluoro-3-iodobenzoic acid

Introduction

CAS No. :	229178-74-9	MDL No. :	MFCD11040446
Formula :	C7H3F2IO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LBYMGWJMJSYYKG-UHFFFAOYSA-N
M.W :	284.00	Pubchem ID :	50997881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.03
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	3.36
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.126 mg/ml ; 0.000443 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.54 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.15 mg/ml ; 0.00053 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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