4-(Trifluoromethyl)isoindolin-1-one

Introduction

CAS No. :	1261813-10-8	MDL No. :	MFCD18418132
Formula :	C9H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYOAUXNGRMUPJJ-UHFFFAOYSA-N
M.W :	201.15	Pubchem ID :	71743373
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.4
TPSA :	29.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.8
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.831 mg/ml ; 0.00413 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.62 mg/ml ; 0.013 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0334 mg/ml ; 0.000166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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