2-Methyl-3-nitrobenzotrifluoride

Introduction

CAS No. :	6656-49-1	MDL No. :	MFCD00042322
Formula :	C8H6F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KQUQBPVYIURTNZ-UHFFFAOYSA-N
M.W :	205.13	Pubchem ID :	81171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.23
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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	4.07
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.41
Solubility :	0.0803 mg/ml ; 0.000391 mol/l
Class :	Soluble
Log S (Ali) :	-3.99
Solubility :	0.021 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.179 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2810
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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