1-Nitro-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	713-65-5	MDL No. :	MFCD00040302
Formula :	C7H4F3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBEIKVUMDBCCRW-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	522405
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	41.95
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) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	3.24
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.108 mg/ml ; 0.00052 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0177 mg/ml ; 0.0000852 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.804 mg/ml ; 0.00388 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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