2-Bromo-4-nitro-1-(trifluoromethoxy)benzene

Introduction

CAS No. :	200958-40-3	MDL No. :	MFCD04973758
Formula :	C7H3BrF3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LVTAFGFYMLODQP-UHFFFAOYSA-N
M.W :	286.00	Pubchem ID :	24721641
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.65
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0291 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-4.46
Solubility :	0.00983 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.16 mg/ml ; 0.00056 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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