1-Nitro-3,5-bis(trifluoromethyl)benzene

Introduction

CAS No. :	328-75-6	MDL No. :	MFCD00000384
Formula :	C8H3F6NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GMUWJDVVXLBMEZ-UHFFFAOYSA-N
M.W :	259.11	Pubchem ID :	67603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.27
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	5.94
Log Po/w (MLOGP) :	2.97
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0215 mg/ml ; 0.0000832 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.75
Solubility :	0.00464 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0724 mg/ml ; 0.000279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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