3,5-Bis(trifluoromethyl)benzamide

Introduction

CAS No. :	22227-26-5	MDL No. :	MFCD00015511
Formula :	C9H5F6NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YNOPIKHMZIOWHS-UHFFFAOYSA-N
M.W :	257.13	Pubchem ID :	519927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.54
TPSA :	43.09 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	5.13
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.13
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) :	-3.47
Solubility :	0.0873 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0508 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0443 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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