1-Chloro-3-(trifluoromethoxy)benzene

Introduction

CAS No. :	772-49-6	MDL No. :	MFCD00276971
Formula :	C7H4ClF3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OLDJEKBXICPMAS-UHFFFAOYSA-N
M.W :	196.55	Pubchem ID :	2777270
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.14
TPSA :	9.23 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) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0228 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0159 mg/ml ; 0.0000807 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.64
Solubility :	0.0446 mg/ml ; 0.000227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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