4,4,4-Trifluoro-2-(4-fluorophenyl)-3-oxobutanenitrile

Introduction

CAS No. :	3108-23-4	MDL No. :	MFCD09878887
Formula :	C10H5F4NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RCAQVQYAKNWDSW-UHFFFAOYSA-N
M.W :	231.15	Pubchem ID :	15613823
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.93
TPSA :	40.86 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	4.25
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.19 mg/ml ; 0.000822 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.126 mg/ml ; 0.000546 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0513 mg/ml ; 0.000222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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