1-(3,5-Bis(trifluoromethyl)phenyl)-2,2,2-trifluoroethanone

Introduction

CAS No. :	130336-17-3	MDL No. :	MFCD22688445
Formula :	C10H3F9O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMSJGWJKJSLIEU-UHFFFAOYSA-N
M.W :	310.12	Pubchem ID :	46222386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.83
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.16
Log Po/w (XLOGP3) :	4.49
Log Po/w (WLOGP) :	8.03
Log Po/w (MLOGP) :	4.17
Log Po/w (SILICOS-IT) :	4.97
Consensus Log Po/w :	4.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00875 mg/ml ; 0.0000282 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00837 mg/ml ; 0.000027 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.99
Solubility :	0.00317 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H226-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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