3-Chloro-4-(trifluoromethoxy)benzoic acid

Introduction

CAS No. :	158580-93-9	MDL No. :	MFCD01631556
Formula :	C8H4ClF3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGVQWEOEEXGRSD-UHFFFAOYSA-N
M.W :	240.56	Pubchem ID :	2773845
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 :	45.09
TPSA :	46.53 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) :	-4.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	2.36
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0266 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-4.69
Solubility :	0.00492 mg/ml ; 0.0000204 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.229 mg/ml ; 0.000953 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.56

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

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