1-Methoxy-4-nitro-2-(trifluoromethyl)benzene

Introduction

CAS No. :	654-76-2	MDL No. :	MFCD00007328
Formula :	C8H6F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGFADEJSZXEVMC-UHFFFAOYSA-N
M.W :	221.13	Pubchem ID :	69562
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.76
TPSA :	55.05 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	2.61
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.246 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0849 mg/ml ; 0.000384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.8
Solubility :	0.35 mg/ml ; 0.00158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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