3-Iodo-4-(trifluoromethoxy)benzoic acid

Introduction

CAS No. :	1110709-70-0	MDL No. :	MFCD08459287
Formula :	C8H4F3IO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HDYICWVGSFIFDM-UHFFFAOYSA-N
M.W :	332.02	Pubchem ID :	44828883
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.8
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00735 mg/ml ; 0.0000221 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00411 mg/ml ; 0.0000124 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.159 mg/ml ; 0.000479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P304+P340+P312-P405-P332+P313-P261-P271-P280-P305+P351+P338-P264-P501-P403+P233-P302+P352	UN#:	N/A
Hazard Statements:	H319-H335-H315	Packing Group:	N/A
GHS Pictogram:

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