391211-97-5|3,4-Difluoro-2-((2-fluoro-4-iodophenyl)amino)benzoic acid

Introduction

CAS No. :	391211-97-5	MDL No. :	MFCD08690072
Formula :	C13H7F3INO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REMYZOSCCVDLDL-UHFFFAOYSA-N
M.W :	393.10	Pubchem ID :	22025663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.54
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	5.41
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.35
Solubility :	0.00175 mg/ml ; 0.00000445 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.25
Solubility :	0.00223 mg/ml ; 0.00000567 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000346 mg/ml ; 0.000000881 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.57

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

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