1-Bromo-3-nitro-5-(trifluoromethyl)benzene

Introduction

CAS No. :	630125-49-4	MDL No. :	MFCD03788719
Formula :	C7H3BrF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHTVYRKVFAFVLP-UHFFFAOYSA-N
M.W :	270.00	Pubchem ID :	7015411
Synonyms :		Chemical Name :	1-Bromo-3-nitro-5-(trifluoromethyl)benzene

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.97
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.33
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0431 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.029 mg/ml ; 0.000107 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0821 mg/ml ; 0.000304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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