1,2,3-Trifluoro-5-methoxy-4-nitrobenzene

Introduction

CAS No. :	925890-13-7	MDL No. :	MFCD09025341
Formula :	C7H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZSOYSDLZDZGEFC-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	26596869
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.63
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.72
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.542 mg/ml ; 0.00262 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.326 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.75
Solubility :	0.368 mg/ml ; 0.00178 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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