2-Chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide

Introduction

CAS No. :	303126-97-8	MDL No. :	MFCD02693203
Formula :	C16H10ClF6NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IZVBONMVWLTLNT-UHFFFAOYSA-N
M.W :	397.70	Pubchem ID :	2323435
Synonyms :		Chemical Name :	2-Chloro-N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)benzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
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 :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	5.5
Log Po/w (WLOGP) :	7.13
Log Po/w (MLOGP) :	4.11
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	4.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.72
Solubility :	0.000764 mg/ml ; 0.00000192 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.29
Solubility :	0.000202 mg/ml ; 0.000000508 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.7
Solubility :	0.0000792 mg/ml ; 0.000000199 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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