N-(4-Nitro-3-(trifluoromethyl)phenyl)acetamide

Introduction

CAS No. :	393-12-4	MDL No. :	MFCD00017994
Formula :	C9H7F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MIHJCLQINRFOLX-UHFFFAOYSA-N
M.W :	248.16	Pubchem ID :	246769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.58
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	3.53
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.366 mg/ml ; 0.00148 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0747 mg/ml ; 0.000301 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.06
Solubility :	0.217 mg/ml ; 0.000875 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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