N-(4-Methyl-3-nitrophenyl)-4-(trifluoromethyl)benzamide

Introduction

CAS No. :	883028-23-7	MDL No. :	MFCD00176416
Formula :	C12H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BYPUIHMPVYJHKV-UHFFFAOYSA-N
M.W :	324.26	Pubchem ID :	2732473
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.45
TPSA :	74.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	5.14
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0155 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.1
Solubility :	0.00258 mg/ml ; 0.00000796 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.54
Solubility :	0.000924 mg/ml ; 0.00000285 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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