N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-4-(trifluoromethyl)benzamide

Introduction

CAS No. :	1246525-60-9	MDL No. :	MFCD18782737
Formula :	C17H10F9NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DUXWIYXHHGNUJU-UHFFFAOYSA-N
M.W :	431.25	Pubchem ID :	17980288
Synonyms :		Chemical Name :	N-(4-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl)-4-(trifluoromethyl)benzamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	7
Num. H-bond acceptors :	11.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.67
TPSA :	49.33 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.84
Log Po/w (WLOGP) :	8.64
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.17
Consensus Log Po/w :	5.13

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.41
Solubility :	0.00169 mg/ml ; 0.00000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00106 mg/ml ; 0.00000246 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.94
Solubility :	0.0000494 mg/ml ; 0.000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.91

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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